============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 3 1.000 -11.269 51.034 53.378 -99.200 -91.000 TYR 7 0.840 -11.245 58.181 41.682 -99.200 -91.000 TYR 11 0.840 -3.569 54.741 34.532 -99.200 -91.000 PHE 20 1.000 -18.423 62.432 24.147 -99.200 -91.000 TRP 22 1.040 -16.838 53.826 29.475 -99.200 -91.000 TRP6 22 1.020 -17.818 51.903 30.470 -99.200 -91.000 TYR 26 0.840 -21.847 49.966 28.535 -99.200 -91.000 PHE 28 1.000 -21.202 55.278 33.150 -99.200 -91.000 HIS 39 0.900 -3.763 64.322 34.516 -99.200 -91.000 HIS 61 0.900 -0.745 59.566 34.347 -99.200 -91.000 TYR 66 0.840 -2.947 49.723 33.215 -99.200 -91.000 HIS 70 0.900 -1.356 45.657 32.299 -99.200 -91.000 TYR 88 0.840 -0.030 55.394 53.596 -99.200 -91.000 HIS 105 0.900 -0.619 63.702 47.813 -99.200 -91.000 PHE 117 1.000 -6.863 43.987 41.582 -99.200 -91.000 HIS 122 0.900 -7.586 48.887 45.963 -99.200 -91.000 PHE 138 1.000 -10.976 64.204 37.501 -99.200 -91.000 HIS 147 0.900 -31.644 65.886 30.664 -99.200 -91.000 HIS 159 0.900 -19.699 41.221 40.630 -99.200 -91.000 PHE 160 1.000 -14.647 47.382 41.097 -99.200 -91.000 TYR 175 0.840 -2.747 43.806 49.939 -99.200 -91.000 TYR 176 0.840 -7.728 43.378 48.085 -99.200 -91.000 PHE 182 1.000 -11.981 44.914 50.757 -99.200 -91.000 PHE 186 1.000 -20.478 32.185 46.036 -99.200 -91.000 HIS 189 0.900 -12.791 23.269 41.275 -99.200 -91.000 PHE 228 1.000 -7.738 39.647 32.270 -99.200 -91.000 HIS 232 0.900 -4.668 43.333 32.170 -99.200 -91.000 HIS 239 0.900 -16.810 39.817 35.389 -99.200 -91.000 PHE 242 1.000 -20.903 49.202 35.007 -99.200 -91.000 PHE 261 1.000 -26.054 43.305 27.070 -99.200 -91.000 TYR 268 0.840 -29.364 29.003 31.685 -99.200 -91.000 TYR 269 0.840 -32.364 31.156 28.548 -99.200 -91.000 HIS 281 0.900 -36.860 40.073 35.018 -99.200 -91.000 HIS 297 0.900 -28.547 34.208 52.583 -99.200 -91.000 PHE 302 1.000 -33.805 37.306 37.908 -99.200 -91.000 PHE 305 1.000 -19.589 37.284 32.719 -99.200 -91.000 HIS 310 0.900 -8.358 45.853 25.779 -99.200 -91.000 HIS 313 0.900 -11.186 40.525 20.884 -99.200 -91.000 PHE 316 1.000 -16.012 39.492 30.629 -99.200 -91.000 PHE 317 1.000 -16.788 47.111 30.874 -99.200 -91.000 PHE 328 1.000 -21.190 37.489 43.406 -99.200 -91.000 TYR 337 0.840 -16.416 33.372 34.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r5vA1 ASN 3 H -0.41 -0.03 0.09 -0.55 8.53 7.64 2r5vA1 ASN 3 HA -0.31 0.16 0.91 -0.75 4.76 4.76 2r5vA1 ASN 3 HB2 -0.14 -0.08 -0.04 -0.04 2.88 2.58 2r5vA1 ASN 3 HB3 -0.10 0.01 0.18 -0.04 2.79 2.84 2r5vA1 ASN 3 HD21 -0.05 0.03 -0.03 -0.04 7.03 6.94 2r5vA1 ASN 3 HD22 -0.05 -0.03 -0.01 -0.04 7.74 7.61 2r5vA1 PHE 4 H -0.13 0.10 0.09 -0.55 8.34 7.84 2r5vA1 PHE 4 HA 0.01 0.34 0.04 -0.75 4.62 4.26 2r5vA1 PHE 4 HB2 -0.01 -0.11 0.07 -0.04 3.15 3.06 2r5vA1 PHE 4 HB3 0.04 0.04 -0.09 -0.04 3.06 3.01 2r5vA1 PHE 4 HD2 0.07 0.02 -0.12 -0.04 7.28 7.21 2r5vA1 PHE 4 HE2 0.08 0.13 -0.02 -0.04 7.38 7.52 2r5vA1 PHE 4 HZ 0.03 0.06 -0.02 -0.04 7.32 7.35 2r5vA1 GLU 5 H 0.18 0.50 0.31 -0.55 8.60 9.03 2r5vA1 GLU 5 HA 0.08 0.10 0.72 -0.75 4.29 4.43 2r5vA1 GLU 5 HB2 0.07 -0.08 0.00 -0.04 2.09 2.04 2r5vA1 GLU 5 HB3 0.05 0.09 -0.00 -0.04 1.99 2.09 2r5vA1 GLU 5 HG2 0.04 0.13 -0.19 -0.04 2.34 2.28 2r5vA1 GLU 5 HG3 0.03 -0.02 -0.04 -0.04 2.34 2.28 2r5vA1 ILE 6 H 0.08 0.21 0.08 -0.55 8.25 8.07 2r5vA1 ILE 6 HA 0.06 0.14 0.64 -0.75 4.18 4.26 2r5vA1 ILE 6 HB 0.10 0.03 0.17 -0.04 1.89 2.14 2r5vA1 ILE 6 HG12 0.25 -0.02 -0.04 -0.04 1.49 1.63 2r5vA1 ILE 6 HG13 0.15 -0.06 -0.06 -0.04 1.21 1.20 2r5vA1 ILE 6 HG23 0.13 0.01 -0.20 -0.04 0.93 0.83 2r5vA1 ILE 6 HD13 0.19 -0.01 0.05 -0.04 0.88 1.07 2r5vA1 ASP 7 H -0.04 0.41 0.41 -0.55 8.40 8.63 2r5vA1 ASP 7 HA 0.05 0.14 0.86 -0.75 4.63 4.92 2r5vA1 ASP 7 HB2 -0.01 -0.10 -0.09 -0.04 2.71 2.48 2r5vA1 ASP 7 HB3 -0.14 -0.02 -0.09 -0.04 2.70 2.40 2r5vA1 TYR 8 H -0.30 0.43 0.27 -0.55 8.29 8.14 2r5vA1 TYR 8 HA -0.00 0.21 0.63 -0.75 4.56 4.64 2r5vA1 TYR 8 HB2 -0.10 0.01 -0.08 -0.04 3.06 2.85 2r5vA1 TYR 8 HB3 -0.08 0.15 -0.19 -0.04 2.98 2.82 2r5vA1 TYR 8 HD2 -0.07 0.03 -0.44 -0.04 7.15 6.62 2r5vA1 TYR 8 HE2 -0.04 -0.00 -0.15 -0.04 6.85 6.63 2r5vA1 VAL 9 H 0.12 0.64 0.40 -0.55 8.24 8.86 2r5vA1 VAL 9 HA 0.00 0.20 1.13 -0.75 4.13 4.70 2r5vA1 VAL 9 HB 0.05 -0.02 0.18 -0.04 2.12 2.29 2r5vA1 VAL 9 HG13 0.10 -0.00 -0.09 -0.04 0.97 0.93 2r5vA1 VAL 9 HG23 0.27 0.00 -0.03 -0.04 0.95 1.15 2r5vA1 GLU 10 H 0.00 0.72 0.38 -0.55 8.60 9.16 2r5vA1 GLU 10 HA 0.01 0.30 1.03 -0.75 4.29 4.88 2r5vA1 GLU 10 HB2 0.21 -0.00 -0.07 -0.04 2.09 2.20 2r5vA1 GLU 10 HB3 -0.01 -0.06 0.14 -0.04 1.99 2.03 2r5vA1 GLU 10 HG2 -0.16 -0.06 -0.37 -0.04 2.34 1.70 2r5vA1 GLU 10 HG3 0.03 0.08 -0.18 -0.04 2.34 2.23 2r5vA1 MET 11 H -0.03 0.77 0.41 -0.55 8.47 9.07 2r5vA1 MET 11 HA -0.10 0.16 1.01 -0.75 4.52 4.84 2r5vA1 MET 11 HB2 0.08 -0.04 0.05 -0.04 2.15 2.21 2r5vA1 MET 11 HB3 0.14 0.06 -0.07 -0.04 2.03 2.12 2r5vA1 MET 11 HG2 0.08 -0.04 -0.23 -0.04 2.63 2.40 2r5vA1 MET 11 HG3 0.00 0.01 -0.20 -0.04 2.56 2.33 2r5vA1 MET 11 HE3 0.36 -0.02 -0.19 -0.04 2.10 2.21 2r5vA1 TYR 12 H -0.10 0.55 0.29 -0.55 8.29 8.48 2r5vA1 TYR 12 HA -0.03 0.21 0.90 -0.75 4.56 4.89 2r5vA1 TYR 12 HB2 -0.34 0.07 0.13 -0.04 3.06 2.88 2r5vA1 TYR 12 HB3 -0.01 0.05 0.02 -0.04 2.98 2.99 2r5vA1 TYR 12 HD2 -0.47 0.08 -0.05 -0.04 7.15 6.67 2r5vA1 TYR 12 HE2 0.02 0.04 -0.17 -0.04 6.85 6.70 2r5vA1 VAL 13 H 0.13 0.69 0.27 -0.55 8.24 8.79 2r5vA1 VAL 13 HA 0.16 0.17 0.99 -0.75 4.13 4.69 2r5vA1 VAL 13 HB 0.11 -0.09 -0.07 -0.04 2.12 2.03 2r5vA1 VAL 13 HG13 0.17 0.02 -0.30 -0.04 0.97 0.82 2r5vA1 VAL 13 HG23 0.09 -0.01 -0.36 -0.04 0.95 0.63 2r5vA1 GLU 14 H 0.08 0.15 0.13 -0.55 8.60 8.42 2r5vA1 GLU 14 HA 0.04 0.16 0.52 -0.75 4.29 4.26 2r5vA1 GLU 14 HB2 0.03 -0.05 0.04 -0.04 2.09 2.07 2r5vA1 GLU 14 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 2r5vA1 GLU 14 HG2 0.06 -0.08 0.08 -0.04 2.34 2.36 2r5vA1 GLU 14 HG3 0.01 0.04 0.07 -0.04 2.34 2.41 2r5vA1 ASN 15 H 0.06 0.09 -0.20 -0.55 8.53 7.94 2r5vA1 ASN 15 HA 0.03 0.18 0.78 -0.75 4.76 4.99 2r5vA1 ASN 15 HB2 0.03 0.14 -0.22 -0.04 2.88 2.78 2r5vA1 ASN 15 HB3 0.04 -0.03 0.09 -0.04 2.79 2.85 2r5vA1 ASN 15 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 2r5vA1 ASN 15 HD22 0.02 0.09 -0.02 -0.04 7.74 7.79 2r5vA1 LEU 16 H 0.05 0.29 0.04 -0.55 8.37 8.20 2r5vA1 LEU 16 HA 0.08 0.08 0.19 -0.75 4.35 3.95 2r5vA1 LEU 16 HB2 0.05 0.09 0.04 -0.04 1.64 1.77 2r5vA1 LEU 16 HB3 0.05 0.01 0.07 -0.04 1.64 1.73 2r5vA1 LEU 16 HG 0.09 -0.04 -0.26 -0.04 1.64 1.39 2r5vA1 LEU 16 HD13 0.08 0.00 -0.08 -0.04 0.93 0.89 2r5vA1 LEU 16 HD23 0.05 0.03 -0.20 -0.04 0.89 0.73 2r5vA1 GLU 17 H 0.08 0.12 -0.08 -0.55 8.60 8.17 2r5vA1 GLU 17 HA 0.24 0.11 0.36 -0.75 4.29 4.25 2r5vA1 GLU 17 HB2 0.06 0.08 -0.01 -0.04 2.09 2.19 2r5vA1 GLU 17 HB3 0.10 0.07 0.04 -0.04 1.99 2.15 2r5vA1 GLU 17 HG2 0.04 0.09 0.02 -0.04 2.34 2.44 2r5vA1 GLU 17 HG3 0.05 -0.19 0.09 -0.04 2.34 2.26 2r5vA1 VAL 18 H 0.08 0.05 -0.29 -0.55 8.24 7.54 2r5vA1 VAL 18 HA 0.09 0.13 0.39 -0.75 4.13 3.99 2r5vA1 VAL 18 HB 0.05 -0.01 0.06 -0.04 2.12 2.19 2r5vA1 VAL 18 HG13 0.03 0.02 -0.14 -0.04 0.97 0.84 2r5vA1 VAL 18 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 2r5vA1 ALA 19 H 0.10 0.47 -0.16 -0.55 8.40 8.26 2r5vA1 ALA 19 HA 0.07 0.09 0.37 -0.75 4.34 4.11 2r5vA1 ALA 19 HB3 0.16 0.00 0.04 -0.04 1.41 1.57 2r5vA1 ALA 20 H 0.14 0.64 -0.09 -0.55 8.40 8.55 2r5vA1 ALA 20 HA 0.07 0.02 0.24 -0.75 4.34 3.92 2r5vA1 ALA 20 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2r5vA1 PHE 21 H 0.24 0.37 -0.28 -0.55 8.34 8.12 2r5vA1 PHE 21 HA 0.09 0.03 0.52 -0.75 4.62 4.50 2r5vA1 PHE 21 HB2 0.04 0.18 0.11 -0.04 3.15 3.44 2r5vA1 PHE 21 HB3 0.04 0.01 0.09 -0.04 3.06 3.15 2r5vA1 PHE 21 HD2 0.05 0.07 0.03 -0.04 7.28 7.39 2r5vA1 PHE 21 HE2 0.05 -0.00 -0.04 -0.04 7.38 7.35 2r5vA1 PHE 21 HZ 0.05 0.01 -0.04 -0.04 7.32 7.29 2r5vA1 SER 22 H 0.08 0.35 -0.36 -0.55 8.46 7.98 2r5vA1 SER 22 HA -0.00 0.06 0.64 -0.75 4.49 4.43 2r5vA1 SER 22 HB2 -0.03 0.08 0.13 -0.04 3.95 4.08 2r5vA1 SER 22 HB3 -0.15 0.08 0.16 -0.04 3.93 3.99 2r5vA1 TRP 23 H 0.10 0.42 -0.22 -0.55 7.97 7.73 2r5vA1 TRP 23 HA 0.05 0.03 0.38 -0.75 4.62 4.34 2r5vA1 TRP 23 HB2 -0.22 0.14 0.08 -0.04 3.23 3.19 2r5vA1 TRP 23 HB3 -0.42 -0.06 -0.13 -0.04 3.23 2.57 2r5vA1 TRP 23 HD1 -0.16 0.15 -0.10 -0.04 7.22 7.07 2r5vA1 TRP 23 HE1 -0.13 -0.05 -0.11 -0.04 10.20 9.87 2r5vA1 TRP 23 HE3 -0.61 -0.01 -0.07 -0.04 7.59 6.86 2r5vA1 TRP 23 HZ2 -0.39 -0.02 -0.12 -0.04 7.44 6.87 2r5vA1 TRP 23 HZ3 -1.36 0.00 -0.09 -0.04 7.13 5.64 2r5vA1 TRP 23 HH2 -1.81 -0.02 -0.10 -0.04 7.19 5.22 2r5vA1 VAL 24 H 0.06 0.61 0.01 -0.55 8.24 8.37 2r5vA1 VAL 24 HA 0.15 0.16 0.56 -0.75 4.13 4.24 2r5vA1 VAL 24 HB -0.16 -0.05 0.10 -0.04 2.12 1.97 2r5vA1 VAL 24 HG13 0.10 0.03 -0.12 -0.04 0.97 0.95 2r5vA1 VAL 24 HG23 -0.29 0.04 -0.14 -0.04 0.95 0.52 2r5vA1 ASP 25 H 0.11 0.52 -0.21 -0.55 8.40 8.27 2r5vA1 ASP 25 HA 0.09 0.04 0.30 -0.75 4.63 4.31 2r5vA1 ASP 25 HB2 0.08 0.11 0.23 -0.04 2.71 3.09 2r5vA1 ASP 25 HB3 0.06 0.03 0.02 -0.04 2.70 2.76 2r5vA1 LYS 26 H 0.03 0.39 0.07 -0.55 8.42 8.35 2r5vA1 LYS 26 HA -0.10 0.22 0.58 -0.75 4.32 4.27 2r5vA1 LYS 26 HB2 -0.09 0.12 0.15 -0.04 1.87 2.01 2r5vA1 LYS 26 HB3 -0.41 -0.10 -0.04 -0.04 1.79 1.21 2r5vA1 LYS 26 HG2 -0.13 0.08 -0.08 -0.04 1.46 1.28 2r5vA1 LYS 26 HG3 -0.06 -0.04 0.04 -0.04 1.46 1.36 2r5vA1 LYS 26 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.59 2r5vA1 LYS 26 HD3 -0.08 -0.06 0.06 -0.04 1.68 1.56 2r5vA1 LYS 26 HE2 -0.08 -0.08 -0.02 -0.04 2.99 2.76 2r5vA1 LYS 26 HE3 -0.15 -0.04 -0.08 -0.04 2.99 2.68 2r5vA1 TYR 27 H 0.26 0.25 -0.22 -0.55 8.29 8.03 2r5vA1 TYR 27 HA 0.06 0.22 0.81 -0.75 4.56 4.91 2r5vA1 TYR 27 HB2 0.48 0.09 0.05 -0.04 3.06 3.64 2r5vA1 TYR 27 HB3 0.30 -0.09 0.06 -0.04 2.98 3.21 2r5vA1 TYR 27 HD2 -0.12 0.03 -0.06 -0.04 7.15 6.95 2r5vA1 TYR 27 HE2 -0.16 -0.03 -0.11 -0.04 6.85 6.51 2r5vA1 ALA 28 H 0.17 0.32 -0.21 -0.55 8.40 8.13 2r5vA1 ALA 28 HA 0.07 0.22 0.35 -0.75 4.34 4.23 2r5vA1 ALA 28 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 2r5vA1 PHE 29 H 0.46 0.23 -0.29 -0.55 8.34 8.19 2r5vA1 PHE 29 HA -0.04 0.16 0.60 -0.75 4.62 4.58 2r5vA1 PHE 29 HB2 0.06 -0.06 -0.41 -0.04 3.15 2.70 2r5vA1 PHE 29 HB3 -0.07 -0.05 -0.17 -0.04 3.06 2.74 2r5vA1 PHE 29 HD2 0.01 0.02 -0.35 -0.04 7.28 6.93 2r5vA1 PHE 29 HE2 -0.32 -0.00 -0.21 -0.04 7.38 6.81 2r5vA1 PHE 29 HZ -0.56 -0.06 -0.15 -0.04 7.32 6.51 2r5vA1 ALA 30 H 0.05 0.63 0.34 -0.55 8.40 8.88 2r5vA1 ALA 30 HA 0.03 0.12 0.78 -0.75 4.34 4.52 2r5vA1 ALA 30 HB3 -0.01 -0.00 -0.20 -0.04 1.41 1.15 2r5vA1 VAL 31 H 0.02 0.15 0.09 -0.55 8.24 7.95 2r5vA1 VAL 31 HA 0.00 0.12 0.83 -0.75 4.13 4.33 2r5vA1 VAL 31 HB 0.05 0.00 0.11 -0.04 2.12 2.24 2r5vA1 VAL 31 HG13 0.05 0.00 -0.17 -0.04 0.97 0.82 2r5vA1 VAL 31 HG23 -0.09 -0.00 -0.05 -0.04 0.95 0.77 2r5vA1 ALA 32 H 0.02 0.61 0.45 -0.55 8.40 8.94 2r5vA1 ALA 32 HA 0.03 0.20 0.60 -0.75 4.34 4.41 2r5vA1 ALA 32 HB3 0.00 -0.00 -0.11 -0.04 1.41 1.26 2r5vA1 GLY 33 H 0.07 0.27 0.36 -0.55 8.43 8.59 2r5vA1 GLY 33 HA2 0.10 0.17 0.81 -0.51 4.01 4.58 2r5vA1 GLY 33 HA3 0.16 0.02 0.17 -0.51 4.01 3.85 2r5vA1 THR 34 H 0.11 0.51 0.39 -0.55 8.28 8.75 2r5vA1 THR 34 HA 0.12 0.18 0.99 -0.75 4.39 4.92 2r5vA1 THR 34 HB -0.03 0.01 0.09 -0.04 4.32 4.35 2r5vA1 THR 34 HG23 0.06 -0.00 -0.05 -0.04 1.22 1.19 2r5vA1 SER 35 H -0.24 0.61 0.33 -0.55 8.46 8.62 2r5vA1 SER 35 HA -0.31 0.18 0.81 -0.75 4.49 4.42 2r5vA1 SER 35 HB2 -1.33 0.16 -0.30 -0.04 3.95 2.44 2r5vA1 SER 35 HB3 -1.63 -0.11 -0.19 -0.04 3.93 1.96 2r5vA1 ARG 36 H -0.18 0.36 0.22 -0.55 8.46 8.31 2r5vA1 ARG 36 HA -0.44 0.22 0.95 -0.75 4.34 4.31 2r5vA1 ARG 36 HB2 -0.13 -0.04 0.04 -0.04 1.90 1.73 2r5vA1 ARG 36 HB3 -0.15 0.03 -0.01 -0.04 1.80 1.62 2r5vA1 ARG 36 HG2 -0.12 0.04 0.10 -0.04 1.67 1.64 2r5vA1 ARG 36 HG3 -0.15 0.01 0.12 -0.04 1.67 1.61 2r5vA1 ARG 36 HD2 -0.08 -0.04 -0.13 -0.04 3.22 2.92 2r5vA1 ARG 36 HD3 -0.07 0.01 -0.03 -0.04 3.22 3.09 2r5vA1 SER 37 H -0.63 0.50 0.37 -0.55 8.46 8.15 2r5vA1 SER 37 HA -0.12 0.19 0.37 -0.75 4.49 4.18 2r5vA1 SER 37 HB2 -0.01 0.01 0.23 -0.04 3.95 4.14 2r5vA1 SER 37 HB3 0.00 0.15 -0.01 -0.04 3.93 4.03 2r5vA1 ALA 38 H -0.04 0.19 0.14 -0.55 8.40 8.15 2r5vA1 ALA 38 HA -0.05 0.12 0.53 -0.75 4.34 4.19 2r5vA1 ALA 38 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 2r5vA1 ASP 39 H 0.00 -0.02 -0.44 -0.55 8.40 7.40 2r5vA1 ASP 39 HA 0.01 0.31 1.09 -0.75 4.63 5.29 2r5vA1 ASP 39 HB2 0.12 -0.13 0.18 -0.04 2.71 2.84 2r5vA1 ASP 39 HB3 0.06 0.04 -0.13 -0.04 2.70 2.63 2r5vA1 HIS 40 H -0.25 0.31 0.10 -0.55 8.41 8.03 2r5vA1 HIS 40 HA -0.16 0.14 0.83 -0.75 4.63 4.69 2r5vA1 HIS 40 HB2 -0.30 0.08 -0.07 -0.04 3.26 2.94 2r5vA1 HIS 40 HB3 -0.32 -0.02 -0.32 -0.04 3.20 2.49 2r5vA1 HIS 40 HD2 -0.08 0.03 -0.46 -0.04 6.97 6.41 2r5vA1 HIS 40 HE1 -0.02 0.07 -0.22 -0.04 7.75 7.53 2r5vA1 ARG 41 H -0.03 0.65 0.36 -0.55 8.46 8.90 2r5vA1 ARG 41 HA -0.17 0.21 0.80 -0.75 4.34 4.43 2r5vA1 ARG 41 HB2 -0.03 0.00 0.06 -0.04 1.90 1.90 2r5vA1 ARG 41 HB3 -0.09 0.05 0.14 -0.04 1.80 1.87 2r5vA1 ARG 41 HG2 -0.05 0.03 -0.06 -0.04 1.67 1.56 2r5vA1 ARG 41 HG3 -0.01 -0.08 0.15 -0.04 1.67 1.69 2r5vA1 ARG 41 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.10 2r5vA1 ARG 41 HD3 -0.02 0.04 -0.02 -0.04 3.22 3.18 2r5vA1 SER 42 H -0.01 0.61 0.42 -0.55 8.46 8.94 2r5vA1 SER 42 HA 0.12 0.30 1.25 -0.75 4.49 5.40 2r5vA1 SER 42 HB2 -0.06 -0.02 -0.03 -0.04 3.95 3.80 2r5vA1 SER 42 HB3 0.37 0.04 -0.11 -0.04 3.93 4.19 2r5vA1 ILE 43 H 0.14 0.54 0.43 -0.55 8.25 8.80 2r5vA1 ILE 43 HA 0.21 0.25 0.98 -0.75 4.18 4.87 2r5vA1 ILE 43 HB 0.08 -0.06 -0.04 -0.04 1.89 1.83 2r5vA1 ILE 43 HG12 0.06 0.08 0.12 -0.04 1.49 1.71 2r5vA1 ILE 43 HG13 0.08 0.03 0.11 -0.04 1.21 1.38 2r5vA1 ILE 43 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 2r5vA1 ILE 43 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.78 2r5vA1 ALA 44 H 0.17 0.63 0.27 -0.55 8.40 8.92 2r5vA1 ALA 44 HA -0.18 0.24 0.99 -0.75 4.34 4.63 2r5vA1 ALA 44 HB3 -0.31 -0.01 -0.03 -0.04 1.41 1.03 2r5vA1 LEU 45 H -0.14 0.93 0.37 -0.55 8.37 8.98 2r5vA1 LEU 45 HA 0.01 0.22 1.03 -0.75 4.35 4.85 2r5vA1 LEU 45 HB2 -0.31 -0.05 0.04 -0.04 1.64 1.28 2r5vA1 LEU 45 HB3 0.05 0.00 -0.06 -0.04 1.64 1.59 2r5vA1 LEU 45 HG -0.12 -0.06 -0.23 -0.04 1.64 1.18 2r5vA1 LEU 45 HD13 -0.29 -0.02 -0.11 -0.04 0.93 0.46 2r5vA1 LEU 45 HD23 -0.07 -0.01 -0.23 -0.04 0.89 0.54 2r5vA1 ARG 46 H 0.14 0.60 0.35 -0.55 8.46 9.00 2r5vA1 ARG 46 HA 0.08 0.38 0.92 -0.75 4.34 4.96 2r5vA1 ARG 46 HB2 0.01 -0.05 -0.26 -0.04 1.90 1.56 2r5vA1 ARG 46 HB3 0.00 -0.03 0.00 -0.04 1.80 1.74 2r5vA1 ARG 46 HG2 -0.01 0.04 -0.00 -0.04 1.67 1.65 2r5vA1 ARG 46 HG3 -0.04 -0.03 -0.10 -0.04 1.67 1.46 2r5vA1 ARG 46 HD2 0.00 0.20 -0.08 -0.04 3.22 3.31 2r5vA1 ARG 46 HD3 0.00 -0.09 -0.08 -0.04 3.22 3.01 2r5vA1 GLN 47 H -0.10 0.57 0.12 -0.55 8.47 8.51 2r5vA1 GLN 47 HA -0.23 0.04 0.15 -0.75 4.36 3.56 2r5vA1 GLN 47 HB2 -0.96 0.08 0.16 -0.04 2.15 1.38 2r5vA1 GLN 47 HB3 -1.10 -0.11 0.05 -0.04 2.02 0.82 2r5vA1 GLN 47 HG2 -0.30 0.17 -0.17 -0.04 2.40 2.05 2r5vA1 GLN 47 HG3 -0.29 0.00 0.07 -0.04 2.39 2.14 2r5vA1 GLN 47 HE21 -0.39 0.44 -0.05 -0.04 6.97 6.93 2r5vA1 GLN 47 HE22 -1.66 -0.14 -0.19 -0.04 7.69 5.66 2r5vA1 GLY 48 H -0.12 0.10 0.11 -0.55 8.43 7.98 2r5vA1 GLY 48 HA2 -0.05 -0.01 0.39 -0.51 4.01 3.83 2r5vA1 GLY 48 HA3 -0.06 0.13 0.60 -0.51 4.01 4.17 2r5vA1 GLN 49 H -0.00 0.61 0.24 -0.55 8.47 8.77 2r5vA1 GLN 49 HA 0.01 0.17 0.73 -0.75 4.36 4.51 2r5vA1 GLN 49 HB2 0.03 0.08 0.29 -0.04 2.15 2.51 2r5vA1 GLN 49 HB3 0.03 -0.03 0.22 -0.04 2.02 2.20 2r5vA1 VAL 50 H 0.01 0.51 -0.14 -0.55 8.24 8.07 2r5vA1 VAL 50 HA 0.11 0.03 0.55 -0.75 4.13 4.06 2r5vA1 VAL 50 HB 0.17 -0.02 0.01 -0.04 2.12 2.24 2r5vA1 VAL 50 HG13 0.28 -0.02 -0.21 -0.04 0.97 0.98 2r5vA1 VAL 50 HG23 0.13 0.01 -0.15 -0.04 0.95 0.90 2r5vA1 THR 51 H 0.08 0.23 0.15 -0.55 8.28 8.20 2r5vA1 THR 51 HA 0.04 0.39 0.92 -0.75 4.39 4.98 2r5vA1 THR 51 HB 0.08 0.07 0.30 -0.04 4.32 4.72 2r5vA1 THR 51 HG23 -0.08 -0.02 -0.13 -0.04 1.22 0.95 2r5vA1 LEU 52 H -0.09 0.56 0.11 -0.55 8.37 8.40 2r5vA1 LEU 52 HA -0.15 0.19 1.00 -0.75 4.35 4.63 2r5vA1 LEU 52 HB2 -0.64 -0.03 0.06 -0.04 1.64 0.99 2r5vA1 LEU 52 HB3 -0.62 0.01 -0.12 -0.04 1.64 0.87 2r5vA1 LEU 52 HG -0.54 -0.03 -0.19 -0.04 1.64 0.83 2r5vA1 LEU 52 HD13 -2.53 -0.00 -0.13 -0.04 0.93 -1.78 2r5vA1 LEU 52 HD23 -0.43 0.01 -0.04 -0.04 0.89 0.39 2r5vA1 VAL 53 H -0.08 0.78 0.37 -0.55 8.24 8.76 2r5vA1 VAL 53 HA -0.16 0.33 1.15 -0.75 4.13 4.70 2r5vA1 VAL 53 HB -0.13 -0.08 -0.00 -0.04 2.12 1.87 2r5vA1 VAL 53 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 2r5vA1 VAL 53 HG23 -0.73 -0.00 -0.19 -0.04 0.95 -0.02 2r5vA1 LEU 54 H -0.00 0.66 0.35 -0.55 8.37 8.83 2r5vA1 LEU 54 HA 0.04 0.29 0.97 -0.75 4.35 4.89 2r5vA1 LEU 54 HB2 0.05 -0.08 0.10 -0.04 1.64 1.68 2r5vA1 LEU 54 HB3 0.08 -0.03 -0.03 -0.04 1.64 1.62 2r5vA1 LEU 54 HG -0.12 0.00 -0.26 -0.04 1.64 1.22 2r5vA1 LEU 54 HD13 0.10 -0.02 -0.22 -0.04 0.93 0.75 2r5vA1 LEU 54 HD23 -0.07 0.03 -0.17 -0.04 0.89 0.63 2r5vA1 THR 55 H 0.14 0.58 0.31 -0.55 8.28 8.76 2r5vA1 THR 55 HA 0.09 0.25 1.06 -0.75 4.39 5.03 2r5vA1 THR 55 HB 0.31 -0.01 0.03 -0.04 4.32 4.62 2r5vA1 THR 55 HG23 -0.11 -0.01 -0.28 -0.04 1.22 0.78 2r5vA1 GLU 56 H 0.02 0.67 0.35 -0.55 8.60 9.10 2r5vA1 GLU 56 HA -0.03 0.34 0.96 -0.75 4.29 4.80 2r5vA1 GLU 56 HB2 0.03 -0.17 -0.04 -0.04 2.09 1.86 2r5vA1 GLU 56 HB3 -0.00 -0.07 0.16 -0.04 1.99 2.04 2r5vA1 GLU 56 HG2 -0.02 0.23 -0.01 -0.04 2.34 2.49 2r5vA1 GLU 56 HG3 0.01 0.10 -0.20 -0.04 2.34 2.21 2r5vA1 PRO 57 HA -0.30 0.17 0.72 -0.51 4.44 4.52 2r5vA1 PRO 57 HB2 -0.06 0.12 0.01 -0.04 2.28 2.31 2r5vA1 PRO 57 HB3 -0.20 -0.13 0.08 -0.04 2.02 1.72 2r5vA1 PRO 57 HG2 -0.06 0.07 0.03 -0.04 2.03 2.03 2r5vA1 PRO 57 HG3 -0.09 0.03 -0.31 -0.04 2.03 1.61 2r5vA1 PRO 57 HD2 -0.06 0.24 0.27 -0.04 3.68 4.08 2r5vA1 PRO 57 HD3 -0.20 0.12 0.12 -0.04 3.65 3.66 2r5vA1 THR 58 H -0.05 0.53 0.11 -0.55 8.28 8.32 2r5vA1 THR 58 HA -0.03 0.23 0.86 -0.75 4.39 4.69 2r5vA1 THR 58 HB -0.03 -0.00 0.10 -0.04 4.32 4.35 2r5vA1 THR 58 HG23 -0.05 0.00 -0.24 -0.04 1.22 0.90 2r5vA1 SER 59 H -0.00 0.19 0.23 -0.55 8.46 8.33 2r5vA1 SER 59 HA 0.00 0.14 0.57 -0.75 4.49 4.45 2r5vA1 SER 59 HB2 0.01 0.20 0.18 -0.04 3.95 4.30 2r5vA1 SER 59 HB3 0.02 -0.04 0.16 -0.04 3.93 4.04 2r5vA1 ASP 60 H 0.01 0.20 0.11 -0.55 8.40 8.17 2r5vA1 ASP 60 HA 0.01 0.13 0.69 -0.75 4.63 4.71 2r5vA1 ASP 60 HB2 0.00 -0.02 0.14 -0.04 2.71 2.79 2r5vA1 ASP 60 HB3 0.00 0.06 0.02 -0.04 2.70 2.73 2r5vA1 ARG 61 H 0.02 0.00 -0.20 -0.55 8.46 7.73 2r5vA1 ARG 61 HA 0.01 0.10 0.52 -0.75 4.34 4.22 2r5vA1 HIS 62 H 0.11 0.17 -0.20 -0.55 8.41 7.95 2r5vA1 HIS 62 HA -0.03 0.13 0.41 -0.75 4.63 4.39 2r5vA1 HIS 62 HB2 -0.01 0.03 0.18 -0.04 3.26 3.42 2r5vA1 HIS 62 HB3 -0.07 -0.02 0.19 -0.04 3.20 3.26 2r5vA1 HIS 62 HD2 0.04 -0.05 -0.16 -0.04 6.97 6.75 2r5vA1 HIS 62 HE1 -0.19 0.04 -0.11 -0.04 7.75 7.45 2r5vA1 PRO 63 HA -0.01 0.13 0.39 -0.51 4.44 4.44 2r5vA1 PRO 63 HB2 0.09 0.05 -0.02 -0.04 2.28 2.36 2r5vA1 PRO 63 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 2r5vA1 PRO 63 HG2 -0.21 -0.02 0.01 -0.04 2.03 1.77 2r5vA1 PRO 63 HG3 -0.14 0.08 0.03 -0.04 2.03 1.96 2r5vA1 PRO 63 HD2 -1.09 0.02 0.17 -0.04 3.68 2.73 2r5vA1 PRO 63 HD3 -0.27 0.21 0.18 -0.04 3.65 3.74 2r5vA1 ALA 64 H 0.27 0.09 -0.32 -0.55 8.40 7.89 2r5vA1 ALA 64 HA -0.48 0.09 0.52 -0.75 4.34 3.70 2r5vA1 ALA 64 HB3 -0.91 0.01 0.01 -0.04 1.41 0.48 2r5vA1 ALA 65 H 0.01 0.44 -0.21 -0.55 8.40 8.09 2r5vA1 ALA 65 HA -0.00 0.04 0.41 -0.75 4.34 4.03 2r5vA1 ALA 65 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 2r5vA1 ALA 66 H 0.03 0.23 -0.12 -0.55 8.40 7.99 2r5vA1 ALA 66 HA -0.00 0.05 0.41 -0.75 4.34 4.04 2r5vA1 ALA 66 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2r5vA1 TYR 67 H 0.20 0.36 -0.15 -0.55 8.29 8.15 2r5vA1 TYR 67 HA 0.08 0.07 0.49 -0.75 4.56 4.45 2r5vA1 TYR 67 HB2 0.29 0.04 0.08 -0.04 3.06 3.43 2r5vA1 TYR 67 HB3 0.24 -0.02 0.13 -0.04 2.98 3.30 2r5vA1 TYR 67 HD2 0.28 0.03 -0.26 -0.04 7.15 7.16 2r5vA1 TYR 67 HE2 0.12 0.05 -0.17 -0.04 6.85 6.81 2r5vA1 LEU 68 H 0.20 0.68 -0.14 -0.55 8.37 8.57 2r5vA1 LEU 68 HA 0.25 0.15 0.28 -0.75 4.35 4.28 2r5vA1 LEU 68 HB2 0.08 0.12 0.10 -0.04 1.64 1.90 2r5vA1 LEU 68 HB3 0.09 -0.10 -0.05 -0.04 1.64 1.54 2r5vA1 LEU 68 HG 0.17 0.08 -0.08 -0.04 1.64 1.77 2r5vA1 LEU 68 HD13 0.04 -0.01 -0.24 -0.04 0.93 0.69 2r5vA1 LEU 68 HD23 0.26 0.01 -0.49 -0.04 0.89 0.63 2r5vA1 GLN 69 H 0.01 0.42 -0.16 -0.55 8.47 8.19 2r5vA1 GLN 69 HA -0.03 -0.00 0.48 -0.75 4.36 4.06 2r5vA1 GLN 69 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.17 2r5vA1 GLN 69 HB3 -0.04 0.09 0.15 -0.04 2.02 2.18 2r5vA1 GLN 69 HG2 -0.06 0.06 -0.15 -0.04 2.40 2.21 2r5vA1 GLN 69 HG3 -0.04 -0.05 0.06 -0.04 2.39 2.33 2r5vA1 GLN 69 HE21 -0.03 -0.06 -0.02 -0.04 6.97 6.83 2r5vA1 GLN 69 HE22 -0.05 0.05 -0.04 -0.04 7.69 7.61 2r5vA1 THR 70 H -0.20 0.36 -0.25 -0.55 8.28 7.65 2r5vA1 THR 70 HA -0.26 0.03 0.64 -0.75 4.39 4.04 2r5vA1 THR 70 HB -1.03 0.06 0.18 -0.04 4.32 3.48 2r5vA1 THR 70 HG23 -0.59 -0.01 0.05 -0.04 1.22 0.63 2r5vA1 HIS 71 H -0.25 0.31 0.01 -0.55 8.41 7.93 2r5vA1 HIS 71 HA -0.33 0.37 0.67 -0.75 4.63 4.58 2r5vA1 HIS 71 HB2 -0.49 0.10 -0.05 -0.04 3.26 2.78 2r5vA1 HIS 71 HB3 -0.49 -0.13 0.00 -0.04 3.20 2.54 2r5vA1 HIS 71 HD2 -2.25 -0.09 0.01 -0.04 6.97 4.59 2r5vA1 HIS 71 HE1 -0.26 0.02 -0.20 -0.04 7.75 7.27 2r5vA1 GLY 72 H 0.04 0.44 0.08 -0.55 8.43 8.44 2r5vA1 GLY 72 HA2 0.11 -0.03 0.36 -0.51 4.01 3.94 2r5vA1 GLY 72 HA3 0.21 0.02 0.74 -0.51 4.01 4.47 2r5vA1 ASP 73 H 0.18 -0.03 0.15 -0.55 8.40 8.16 2r5vA1 ASP 73 HA 0.31 0.21 0.47 -0.75 4.63 4.87 2r5vA1 ASP 73 HB2 0.29 -0.03 0.12 -0.04 2.71 3.05 2r5vA1 ASP 73 HB3 0.27 0.02 0.07 -0.04 2.70 3.03 2r5vA1 GLY 74 H 0.31 0.37 0.34 -0.55 8.43 8.90 2r5vA1 GLY 74 HA2 0.28 -0.01 0.20 -0.51 4.01 3.97 2r5vA1 GLY 74 HA3 0.42 0.20 0.51 -0.51 4.01 4.64 2r5vA1 VAL 75 H 0.16 0.16 0.16 -0.55 8.24 8.18 2r5vA1 VAL 75 HA -0.03 0.11 0.66 -0.75 4.13 4.11 2r5vA1 VAL 75 HB 0.06 -0.05 0.14 -0.04 2.12 2.23 2r5vA1 VAL 75 HG13 -0.06 0.00 -0.16 -0.04 0.97 0.71 2r5vA1 VAL 75 HG23 0.14 0.01 -0.03 -0.04 0.95 1.03 2r5vA1 ALA 76 H -0.33 0.65 0.47 -0.55 8.40 8.64 2r5vA1 ALA 76 HA -0.32 0.25 0.99 -0.75 4.34 4.50 2r5vA1 ALA 76 HB3 -1.31 0.00 -0.03 -0.04 1.41 0.03 2r5vA1 ASP 77 H -0.24 0.30 0.23 -0.55 8.40 8.13 2r5vA1 ASP 77 HA -0.28 0.38 0.73 -0.75 4.63 4.71 2r5vA1 ASP 77 HB2 -0.16 0.06 -0.24 -0.04 2.71 2.32 2r5vA1 ASP 77 HB3 -0.06 -0.10 0.07 -0.04 2.70 2.57 2r5vA1 ILE 78 H -0.33 0.52 0.18 -0.55 8.25 8.07 2r5vA1 ILE 78 HA -0.19 0.13 1.04 -0.75 4.18 4.41 2r5vA1 ILE 78 HB -0.06 0.03 0.16 -0.04 1.89 1.97 2r5vA1 ILE 78 HG12 -0.74 0.01 0.01 -0.04 1.49 0.73 2r5vA1 ILE 78 HG13 -0.30 -0.10 -0.24 -0.04 1.21 0.53 2r5vA1 ILE 78 HG23 -0.25 0.00 -0.10 -0.04 0.93 0.54 2r5vA1 ILE 78 HD13 -0.45 -0.00 -0.09 -0.04 0.88 0.30 2r5vA1 ALA 79 H -0.35 0.69 0.29 -0.55 8.40 8.48 2r5vA1 ALA 79 HA -0.19 0.08 0.61 -0.75 4.34 4.09 2r5vA1 ALA 79 HB3 -0.98 -0.03 0.04 -0.04 1.41 0.40 2r5vA1 MET 80 H -0.07 0.66 0.37 -0.55 8.47 8.88 2r5vA1 MET 80 HA 0.01 0.14 1.26 -0.75 4.52 5.17 2r5vA1 MET 80 HB2 -0.13 -0.03 0.05 -0.04 2.15 2.01 2r5vA1 MET 80 HB3 0.12 -0.00 -0.03 -0.04 2.03 2.07 2r5vA1 MET 80 HG2 0.01 -0.01 -0.30 -0.04 2.63 2.29 2r5vA1 MET 80 HG3 -0.07 0.09 -0.35 -0.04 2.56 2.19 2r5vA1 MET 80 HE3 -0.74 0.01 -0.09 -0.04 2.10 1.24 2r5vA1 ALA 81 H 0.08 0.57 0.28 -0.55 8.40 8.78 2r5vA1 ALA 81 HA 0.08 0.21 0.77 -0.75 4.34 4.65 2r5vA1 ALA 81 HB3 0.06 -0.01 0.03 -0.04 1.41 1.45 2r5vA1 THR 82 H 0.09 0.68 0.37 -0.55 8.28 8.87 2r5vA1 THR 82 HA -0.00 0.19 0.53 -0.75 4.39 4.35 2r5vA1 THR 82 HB 0.16 0.12 -0.18 -0.04 4.32 4.38 2r5vA1 THR 82 HG23 0.15 -0.01 -0.29 -0.04 1.22 1.03 2r5vA1 SER 83 H -0.05 0.12 0.14 -0.55 8.46 8.13 2r5vA1 SER 83 HA 0.01 0.27 0.66 -0.75 4.49 4.68 2r5vA1 SER 83 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 2r5vA1 SER 83 HB3 -0.01 0.12 0.15 -0.04 3.93 4.14 2r5vA1 ASP 84 H -0.01 0.13 -0.20 -0.55 8.40 7.77 2r5vA1 ASP 84 HA 0.02 0.16 0.84 -0.75 4.63 4.89 2r5vA1 ASP 84 HB2 -0.00 0.11 -0.17 -0.04 2.71 2.62 2r5vA1 ASP 84 HB3 -0.00 0.03 0.12 -0.04 2.70 2.81 2r5vA1 VAL 85 H 0.04 0.25 -0.03 -0.55 8.24 7.95 2r5vA1 VAL 85 HA 0.10 0.12 0.33 -0.75 4.13 3.93 2r5vA1 VAL 85 HB 0.04 -0.03 -0.05 -0.04 2.12 2.04 2r5vA1 VAL 85 HG13 0.04 0.01 -0.39 -0.04 0.97 0.59 2r5vA1 VAL 85 HG23 0.08 0.06 -0.35 -0.04 0.95 0.70 2r5vA1 ALA 86 H 0.03 0.10 -0.09 -0.55 8.40 7.90 2r5vA1 ALA 86 HA 0.06 0.11 0.43 -0.75 4.34 4.19 2r5vA1 ALA 86 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2r5vA1 ALA 87 H 0.05 0.02 -0.28 -0.55 8.40 7.64 2r5vA1 ALA 87 HA 0.05 0.08 0.45 -0.75 4.34 4.16 2r5vA1 ALA 87 HB3 0.02 0.04 0.01 -0.04 1.41 1.44 2r5vA1 ALA 88 H 0.08 0.44 -0.05 -0.55 8.40 8.33 2r5vA1 ALA 88 HA 0.09 0.14 0.56 -0.75 4.34 4.38 2r5vA1 ALA 88 HB3 0.20 0.00 0.08 -0.04 1.41 1.65 2r5vA1 TYR 89 H 0.23 0.62 -0.13 -0.55 8.29 8.47 2r5vA1 TYR 89 HA 0.03 0.04 0.44 -0.75 4.56 4.32 2r5vA1 TYR 89 HB2 0.05 0.01 0.09 -0.04 3.06 3.17 2r5vA1 TYR 89 HB3 0.03 0.08 0.18 -0.04 2.98 3.22 2r5vA1 TYR 89 HD2 0.03 0.01 -0.11 -0.04 7.15 7.03 2r5vA1 TYR 89 HE2 0.02 0.04 -0.04 -0.04 6.85 6.83 2r5vA1 GLU 90 H 0.18 0.51 -0.09 -0.55 8.60 8.65 2r5vA1 GLU 90 HA 0.01 -0.01 0.39 -0.75 4.29 3.93 2r5vA1 GLU 90 HB2 0.12 0.11 0.19 -0.04 2.09 2.47 2r5vA1 GLU 90 HB3 0.06 0.09 0.19 -0.04 1.99 2.28 2r5vA1 GLU 90 HG2 0.05 -0.03 0.04 -0.04 2.34 2.36 2r5vA1 GLU 90 HG3 0.05 -0.05 0.00 -0.04 2.34 2.30 2r5vA1 ALA 91 H 0.02 0.47 -0.19 -0.55 8.40 8.16 2r5vA1 ALA 91 HA -0.02 -0.00 0.41 -0.75 4.34 3.97 2r5vA1 ALA 91 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 2r5vA1 ALA 92 H -0.03 0.51 -0.04 -0.55 8.40 8.29 2r5vA1 ALA 92 HA -0.12 0.18 0.63 -0.75 4.34 4.27 2r5vA1 ALA 92 HB3 -0.11 -0.02 0.12 -0.04 1.41 1.36 2r5vA1 VAL 93 H -0.28 0.75 -0.03 -0.55 8.24 8.13 2r5vA1 VAL 93 HA -0.18 0.09 0.48 -0.75 4.13 3.77 2r5vA1 VAL 93 HB -0.32 0.05 0.13 -0.04 2.12 1.94 2r5vA1 VAL 93 HG13 -0.12 -0.00 -0.07 -0.04 0.97 0.73 2r5vA1 VAL 93 HG23 -0.76 0.02 -0.06 -0.04 0.95 0.11 2r5vA1 ARG 94 H -0.10 0.62 -0.09 -0.55 8.46 8.34 2r5vA1 ARG 94 HA -0.05 -0.02 0.41 -0.75 4.34 3.92 2r5vA1 ARG 94 HB2 -0.04 0.02 0.16 -0.04 1.90 2.00 2r5vA1 ARG 94 HB3 -0.04 0.10 0.14 -0.04 1.80 1.97 2r5vA1 ARG 94 HG2 -0.02 0.01 -0.09 -0.04 1.67 1.53 2r5vA1 ARG 94 HG3 -0.02 -0.05 0.09 -0.04 1.67 1.64 2r5vA1 ARG 94 HD2 -0.01 -0.06 0.00 -0.04 3.22 3.11 2r5vA1 ARG 94 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2r5vA1 ALA 95 H -0.08 0.57 -0.22 -0.55 8.40 8.12 2r5vA1 ALA 95 HA -0.05 0.03 0.63 -0.75 4.34 4.20 2r5vA1 ALA 95 HB3 -0.09 -0.05 0.03 -0.04 1.41 1.26 2r5vA1 GLY 96 H -0.08 0.54 -0.49 -0.55 8.43 7.86 2r5vA1 GLY 96 HA2 -0.02 -0.03 0.27 -0.51 4.01 3.72 2r5vA1 GLY 96 HA3 -0.02 0.12 0.95 -0.51 4.01 4.55 2r5vA1 ALA 97 H -0.14 0.62 0.07 -0.55 8.40 8.41 2r5vA1 ALA 97 HA 0.21 -0.01 0.37 -0.75 4.34 4.15 2r5vA1 ALA 97 HB3 -0.15 -0.02 -0.21 -0.04 1.41 0.99 2r5vA1 GLU 98 H 0.10 0.11 0.17 -0.55 8.60 8.44 2r5vA1 GLU 98 HA -0.00 0.13 0.84 -0.75 4.29 4.50 2r5vA1 GLU 98 HB2 -0.01 0.08 0.11 -0.04 2.09 2.23 2r5vA1 GLU 98 HB3 -0.01 -0.05 0.21 -0.04 1.99 2.10 2r5vA1 GLU 98 HG2 0.00 -0.12 -0.45 -0.04 2.34 1.73 2r5vA1 GLU 98 HG3 -0.00 0.08 -0.12 -0.04 2.34 2.26 2r5vA1 ALA 99 H -0.01 0.20 0.14 -0.55 8.40 8.19 2r5vA1 ALA 99 HA 0.06 0.08 0.65 -0.75 4.34 4.38 2r5vA1 ALA 99 HB3 0.08 0.01 0.06 -0.04 1.41 1.51 2r5vA1 VAL 100 H 0.15 0.48 0.31 -0.55 8.24 8.63 2r5vA1 VAL 100 HA 0.03 0.15 0.72 -0.75 4.13 4.28 2r5vA1 VAL 100 HB 0.03 -0.02 -0.32 -0.04 2.12 1.77 2r5vA1 VAL 100 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 2r5vA1 VAL 100 HG23 0.00 0.02 -0.35 -0.04 0.95 0.58 2r5vA1 ARG 101 H 0.13 0.55 0.27 -0.55 8.46 8.86 2r5vA1 ARG 101 HA 0.02 0.10 0.56 -0.75 4.34 4.26 2r5vA1 ARG 101 HB2 -0.05 0.07 -0.30 -0.04 1.90 1.57 2r5vA1 ARG 101 HB3 -0.06 -0.11 -0.03 -0.04 1.80 1.56 2r5vA1 ARG 101 HG2 -0.05 0.11 -0.05 -0.04 1.67 1.63 2r5vA1 ARG 101 HG3 -0.11 0.01 0.03 -0.04 1.67 1.55 2r5vA1 ARG 101 HD2 -1.23 -0.00 -0.12 -0.04 3.22 1.83 2r5vA1 ARG 101 HD3 -0.35 -0.03 -0.11 -0.04 3.22 2.69 2r5vA1 ALA 102 H -0.00 0.13 0.08 -0.55 8.40 8.05 2r5vA1 ALA 102 HA -0.85 0.07 0.53 -0.75 4.34 3.34 2r5vA1 ALA 102 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 2r5vA1 PRO 103 HA -0.10 0.41 0.44 -0.51 4.44 4.68 2r5vA1 PRO 103 HB2 -0.11 -0.01 -0.01 -0.04 2.28 2.11 2r5vA1 PRO 103 HB3 -0.09 -0.09 -0.06 -0.04 2.02 1.74 2r5vA1 PRO 103 HG2 -0.16 0.01 0.10 -0.04 2.03 1.94 2r5vA1 PRO 103 HG3 -0.32 0.05 0.02 -0.04 2.03 1.74 2r5vA1 PRO 103 HD2 -0.47 0.09 0.20 -0.04 3.68 3.47 2r5vA1 PRO 103 HD3 -1.84 0.14 0.25 -0.04 3.65 2.16 2r5vA1 GLY 104 H -0.10 0.36 0.39 -0.55 8.43 8.54 2r5vA1 GLY 104 HA2 -0.19 -0.03 0.40 -0.51 4.01 3.68 2r5vA1 GLY 104 HA3 -0.49 0.12 0.39 -0.51 4.01 3.52 2r5vA1 GLN 105 H -0.23 0.10 0.12 -0.55 8.47 7.93 2r5vA1 GLN 105 HA -0.06 0.22 0.47 -0.75 4.36 4.24 2r5vA1 GLN 105 HB2 -0.09 -0.09 0.23 -0.04 2.15 2.16 2r5vA1 GLN 105 HB3 -0.02 -0.11 0.09 -0.04 2.02 1.93 2r5vA1 GLN 105 HG2 -0.07 -0.07 0.06 -0.04 2.40 2.28 2r5vA1 GLN 105 HG3 -0.04 0.02 0.04 -0.04 2.39 2.38 2r5vA1 GLN 105 HE21 -0.01 0.16 -0.04 -0.04 6.97 7.04 2r5vA1 GLN 105 HE22 -0.03 -0.17 -0.14 -0.04 7.69 7.31 2r5vA1 HIS 106 H -0.09 0.09 0.06 -0.55 8.41 7.92 2r5vA1 HIS 106 HA 0.01 0.01 0.28 -0.75 4.63 4.18 2r5vA1 HIS 106 HB2 0.02 0.50 0.21 -0.04 3.26 3.95 2r5vA1 HIS 106 HB3 0.02 -0.04 0.07 -0.04 3.20 3.20 2r5vA1 HIS 106 HD2 -0.01 -0.04 -0.06 -0.04 6.97 6.82 2r5vA1 HIS 106 HE1 -0.06 0.39 -0.15 -0.04 7.75 7.89 2r5vA1 SER 107 H 0.06 -0.00 -0.44 -0.55 8.46 7.53 2r5vA1 SER 107 HA 0.05 0.08 0.02 -0.75 4.49 3.89 2r5vA1 SER 107 HB2 0.05 0.00 0.11 -0.04 3.95 4.07 2r5vA1 SER 107 HB3 0.08 0.22 -0.03 -0.04 3.93 4.16 2r5vA1 ALA 109 HA 0.01 -0.05 0.18 -0.75 4.34 3.74 2r5vA1 ALA 109 HB3 0.02 -0.01 0.14 -0.04 1.41 1.51 2r5vA1 ALA 110 H 0.03 -0.13 0.23 -0.55 8.40 7.98 2r5vA1 ALA 110 HA 0.05 0.06 0.16 -0.75 4.34 3.85 2r5vA1 ALA 110 HB3 0.06 -0.02 0.05 -0.04 1.41 1.46 2r5vA1 VAL 111 H 0.05 0.06 0.17 -0.55 8.24 7.98 2r5vA1 VAL 111 HA 0.03 0.07 0.75 -0.75 4.13 4.22 2r5vA1 VAL 111 HB 0.04 0.01 0.27 -0.04 2.12 2.40 2r5vA1 VAL 111 HG13 0.04 -0.00 0.10 -0.04 0.97 1.07 2r5vA1 VAL 111 HG23 0.06 0.02 -0.01 -0.04 0.95 0.98 2r5vA1 THR 112 H 0.02 0.06 0.19 -0.55 8.28 7.99 2r5vA1 THR 112 HA -0.01 0.27 0.65 -0.75 4.39 4.55 2r5vA1 THR 112 HB 0.01 -0.09 0.17 -0.04 4.32 4.37 2r5vA1 THR 112 HG23 -0.02 -0.03 -0.10 -0.04 1.22 1.03 2r5vA1 THR 113 H 0.03 0.68 0.45 -0.55 8.28 8.88 2r5vA1 THR 113 HA 0.07 0.28 0.96 -0.75 4.39 4.94 2r5vA1 THR 113 HB 0.14 0.21 0.07 -0.04 4.32 4.71 2r5vA1 THR 113 HG23 0.19 -0.02 -0.16 -0.04 1.22 1.20 2r5vA1 ALA 114 H 0.06 0.63 0.39 -0.55 8.40 8.93 2r5vA1 ALA 114 HA 0.00 0.24 0.31 -0.75 4.34 4.14 2r5vA1 ALA 114 HB3 -0.14 -0.02 0.02 -0.04 1.41 1.24 2r5vA1 THR 115 H 0.05 0.77 0.34 -0.55 8.28 8.89 2r5vA1 THR 115 HA 0.06 0.25 1.09 -0.75 4.39 5.04 2r5vA1 THR 115 HB 0.02 -0.10 -0.05 -0.04 4.32 4.15 2r5vA1 THR 115 HG23 -0.01 0.01 -0.26 -0.04 1.22 0.92 2r5vA1 ILE 116 H 0.08 0.68 0.33 -0.55 8.25 8.79 2r5vA1 ILE 116 HA 0.08 0.14 0.98 -0.75 4.18 4.63 2r5vA1 ILE 116 HB 0.02 0.08 0.13 -0.04 1.89 2.08 2r5vA1 ILE 116 HG12 0.06 -0.03 0.02 -0.04 1.49 1.50 2r5vA1 ILE 116 HG13 0.09 0.00 -0.09 -0.04 1.21 1.17 2r5vA1 ILE 116 HG23 0.05 -0.03 -0.15 -0.04 0.93 0.77 2r5vA1 ILE 116 HD13 -0.11 0.00 -0.08 -0.04 0.88 0.65 2r5vA1 GLY 117 H 0.03 0.44 0.23 -0.55 8.43 8.58 2r5vA1 GLY 117 HA2 -0.09 0.09 0.56 -0.51 4.01 4.06 2r5vA1 GLY 117 HA3 -0.05 0.03 0.32 -0.51 4.01 3.80 2r5vA1 GLY 118 H -0.24 0.40 0.05 -0.55 8.43 8.10 2r5vA1 GLY 118 HA2 0.09 0.09 0.59 -0.51 4.01 4.26 2r5vA1 GLY 118 HA3 -0.30 -0.04 0.13 -0.51 4.01 3.28 2r5vA1 PHE 119 H -0.79 0.03 0.01 -0.55 8.34 7.04 2r5vA1 PHE 119 HA -0.09 0.10 0.50 -0.75 4.62 4.38 2r5vA1 PHE 119 HB2 -0.02 -0.02 -0.04 -0.04 3.15 3.02 2r5vA1 PHE 119 HB3 0.04 0.00 -0.02 -0.04 3.06 3.04 2r5vA1 PHE 119 HD2 0.08 0.02 -0.22 -0.04 7.28 7.12 2r5vA1 PHE 119 HE2 -0.07 -0.01 -0.16 -0.04 7.38 7.10 2r5vA1 PHE 119 HZ -0.19 -0.01 -0.15 -0.04 7.32 6.94 2r5vA1 GLY 120 H 0.06 0.07 0.15 -0.55 8.43 8.16 2r5vA1 GLY 120 HA2 0.05 -0.01 0.37 -0.51 4.01 3.92 2r5vA1 GLY 120 HA3 0.10 0.06 0.24 -0.51 4.01 3.90 2r5vA1 ASP 121 H 0.03 0.15 0.17 -0.55 8.40 8.20 2r5vA1 ASP 121 HA -0.04 0.23 0.93 -0.75 4.63 5.00 2r5vA1 ASP 121 HB2 0.12 -0.03 0.17 -0.04 2.71 2.92 2r5vA1 ASP 121 HB3 0.08 -0.01 0.02 -0.04 2.70 2.75 2r5vA1 VAL 122 H -0.31 0.35 0.01 -0.55 8.24 7.74 2r5vA1 VAL 122 HA -0.25 0.20 0.62 -0.75 4.13 3.95 2r5vA1 VAL 122 HB -1.41 -0.03 0.00 -0.04 2.12 0.64 2r5vA1 VAL 122 HG13 -0.44 -0.03 -0.30 -0.04 0.97 0.16 2r5vA1 VAL 122 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.87 2r5vA1 VAL 123 H -0.31 0.51 0.28 -0.55 8.24 8.17 2r5vA1 VAL 123 HA -0.33 0.15 0.91 -0.75 4.13 4.11 2r5vA1 VAL 123 HB -0.11 0.13 0.03 -0.04 2.12 2.13 2r5vA1 VAL 123 HG13 -0.09 0.03 -0.21 -0.04 0.97 0.66 2r5vA1 VAL 123 HG23 -0.12 -0.00 -0.14 -0.04 0.95 0.65 2r5vA1 HIS 124 H -0.10 0.82 0.18 -0.55 8.41 8.77 2r5vA1 HIS 124 HA -0.14 0.18 0.75 -0.75 4.63 4.67 2r5vA1 HIS 124 HB2 -0.10 -0.03 0.05 -0.04 3.26 3.15 2r5vA1 HIS 124 HB3 -0.13 0.03 -0.03 -0.04 3.20 3.02 2r5vA1 HIS 124 HD2 -0.06 0.21 -0.31 -0.04 6.97 6.77 2r5vA1 HIS 124 HE1 -0.00 -0.08 -0.11 -0.04 7.75 7.52 2r5vA1 THR 125 H -0.07 0.10 -0.03 -0.55 8.28 7.73 2r5vA1 THR 125 HA 0.03 0.25 0.97 -0.75 4.39 4.88 2r5vA1 THR 125 HB -0.05 -0.11 0.07 -0.04 4.32 4.19 2r5vA1 THR 125 HG23 0.08 0.02 -0.16 -0.04 1.22 1.13 2r5vA1 LEU 126 H 0.07 0.68 0.34 -0.55 8.37 8.91 2r5vA1 LEU 126 HA 0.06 0.29 0.99 -0.75 4.35 4.94 2r5vA1 LEU 126 HB2 0.12 -0.11 0.06 -0.04 1.64 1.67 2r5vA1 LEU 126 HB3 0.17 -0.02 0.00 -0.04 1.64 1.75 2r5vA1 LEU 126 HG 0.09 0.04 -0.14 -0.04 1.64 1.58 2r5vA1 LEU 126 HD13 0.19 -0.01 -0.14 -0.04 0.93 0.93 2r5vA1 LEU 126 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.67 2r5vA1 ILE 127 H 0.08 0.62 0.26 -0.55 8.25 8.66 2r5vA1 ILE 127 HA 0.08 0.21 0.86 -0.75 4.18 4.57 2r5vA1 ILE 127 HB 0.06 -0.07 -0.05 -0.04 1.89 1.80 2r5vA1 ILE 127 HG12 0.18 0.02 -0.15 -0.04 1.49 1.50 2r5vA1 ILE 127 HG13 0.10 0.04 -0.39 -0.04 1.21 0.92 2r5vA1 ILE 127 HG23 0.10 0.03 -0.19 -0.04 0.93 0.83 2r5vA1 ILE 127 HD13 -0.07 0.01 -0.27 -0.04 0.88 0.51 2r5vA1 GLN 128 H 0.06 0.75 0.28 -0.55 8.47 9.02 2r5vA1 GLN 128 HA 0.05 0.25 0.69 -0.75 4.36 4.60 2r5vA1 GLN 128 HB2 0.04 -0.05 0.17 -0.04 2.15 2.26 2r5vA1 GLN 128 HB3 0.03 -0.09 0.25 -0.04 2.02 2.17 2r5vA1 GLN 128 HG2 0.02 -0.01 -0.06 -0.04 2.40 2.31 2r5vA1 GLN 128 HG3 0.03 0.14 -0.06 -0.04 2.39 2.45 2r5vA1 GLN 128 HE21 0.01 -0.03 0.06 -0.04 6.97 6.97 2r5vA1 GLN 128 HE22 0.01 0.03 0.05 -0.04 7.69 7.74 2r5vA1 ARG 129 H 0.04 0.60 0.33 -0.55 8.46 8.88 2r5vA1 ARG 129 HA 0.03 0.13 0.78 -0.75 4.34 4.53 2r5vA1 ARG 129 HB2 0.04 -0.00 -0.00 -0.04 1.90 1.89 2r5vA1 ARG 129 HB3 0.03 -0.14 0.02 -0.04 1.80 1.68 2r5vA1 ARG 129 HG2 0.06 0.06 -0.42 -0.04 1.67 1.33 2r5vA1 ARG 129 HG3 0.05 0.01 -0.07 -0.04 1.67 1.62 2r5vA1 ARG 129 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.16 2r5vA1 ARG 129 HD3 0.05 0.18 -0.09 -0.04 3.22 3.31 2r5vA1 ASP 130 H 0.02 0.16 0.11 -0.55 8.40 8.14 2r5vA1 ASP 130 HA 0.01 0.25 0.98 -0.75 4.63 5.11 2r5vA1 ASP 130 HB2 0.01 0.04 0.19 -0.04 2.71 2.91 2r5vA1 ASP 130 HB3 0.01 0.03 0.12 -0.04 2.70 2.82 2r5vA1 GLY 131 H 0.02 0.05 -0.22 -0.55 8.43 7.73 2r5vA1 GLY 131 HA2 0.02 0.06 0.21 -0.51 4.01 3.79 2r5vA1 GLY 131 HA3 0.01 0.14 0.21 -0.51 4.01 3.87 2r5vA1 THR 132 H 0.01 -0.01 -0.28 -0.55 8.28 7.46 2r5vA1 THR 132 HA 0.01 0.19 0.41 -0.75 4.39 4.24 2r5vA1 THR 132 HB 0.01 0.01 0.12 -0.04 4.32 4.42 2r5vA1 THR 132 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15 2r5vA1 SER 133 H 0.02 0.13 -0.40 -0.55 8.46 7.67 2r5vA1 SER 133 HA 0.01 0.07 0.49 -0.75 4.49 4.31 2r5vA1 SER 133 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 2r5vA1 SER 133 HB3 0.01 0.01 -0.58 -0.04 3.93 3.34 2r5vA1 ALA 134 H 0.01 0.11 0.09 -0.55 8.40 8.07 2r5vA1 ALA 134 HA 0.02 0.11 0.61 -0.75 4.34 4.33 2r5vA1 ALA 134 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 2r5vA1 GLU 135 H 0.02 0.32 0.13 -0.55 8.60 8.53 2r5vA1 GLU 135 HA 0.02 0.06 0.75 -0.75 4.29 4.37 2r5vA1 GLU 135 HB2 0.03 0.02 -0.31 -0.04 2.09 1.79 2r5vA1 GLU 135 HB3 0.04 0.05 -0.09 -0.04 1.99 1.94 2r5vA1 GLU 135 HG2 0.04 -0.04 -0.06 -0.04 2.34 2.23 2r5vA1 GLU 135 HG3 0.04 0.07 -0.01 -0.04 2.34 2.39 2r5vA1 LEU 136 H 0.02 0.07 0.02 -0.55 8.37 7.93 2r5vA1 LEU 136 HA -0.04 0.09 0.36 -0.75 4.35 4.00 2r5vA1 LEU 136 HB2 0.05 -0.02 -0.07 -0.04 1.64 1.56 2r5vA1 LEU 136 HB3 0.04 0.12 -0.18 -0.04 1.64 1.58 2r5vA1 LEU 136 HG 0.03 -0.13 -0.22 -0.04 1.64 1.28 2r5vA1 LEU 136 HD13 0.07 0.01 -0.48 -0.04 0.93 0.49 2r5vA1 LEU 136 HD23 0.02 0.01 -0.42 -0.04 0.89 0.47 2r5vA1 PRO 137 HA -0.01 0.10 0.34 -0.51 4.44 4.37 2r5vA1 PRO 137 HB2 -0.93 0.01 -0.19 -0.04 2.28 1.14 2r5vA1 PRO 137 HB3 -0.91 0.01 -0.07 -0.04 2.02 1.02 2r5vA1 PRO 137 HG2 -1.04 -0.02 -0.12 -0.04 2.03 0.81 2r5vA1 PRO 137 HG3 -0.44 0.09 -0.10 -0.04 2.03 1.53 2r5vA1 PRO 137 HD2 -0.52 0.02 -0.02 -0.04 3.68 3.12 2r5vA1 PRO 137 HD3 -0.24 0.16 0.06 -0.04 3.65 3.59 2r5vA1 PRO 138 HA 0.12 0.03 0.45 -0.51 4.44 4.53 2r5vA1 PRO 138 HB2 0.13 0.04 -0.05 -0.04 2.28 2.36 2r5vA1 PRO 138 HB3 0.10 -0.03 0.05 -0.04 2.02 2.09 2r5vA1 PRO 138 HG2 0.13 0.05 -0.02 -0.04 2.03 2.15 2r5vA1 PRO 138 HG3 0.10 0.03 0.02 -0.04 2.03 2.15 2r5vA1 PRO 138 HD2 0.17 0.06 0.07 -0.04 3.68 3.94 2r5vA1 PRO 138 HD3 0.14 0.14 0.10 -0.04 3.65 3.98 2r5vA1 GLY 139 H 0.11 0.13 0.07 -0.55 8.43 8.19 2r5vA1 GLY 139 HA2 0.06 0.00 0.26 -0.51 4.01 3.82 2r5vA1 GLY 139 HA3 0.07 0.13 0.63 -0.51 4.01 4.33 2r5vA1 PHE 140 H 0.30 0.29 -0.21 -0.55 8.34 8.17 2r5vA1 PHE 140 HA 0.01 0.26 0.61 -0.75 4.62 4.74 2r5vA1 PHE 140 HB2 -0.02 0.17 -0.15 -0.04 3.15 3.10 2r5vA1 PHE 140 HB3 -0.01 -0.07 -0.24 -0.04 3.06 2.69 2r5vA1 PHE 140 HD2 -0.04 0.03 -0.65 -0.04 7.28 6.58 2r5vA1 PHE 140 HE2 -0.08 -0.04 -0.47 -0.04 7.38 6.74 2r5vA1 PHE 140 HZ -0.09 -0.04 -0.29 -0.04 7.32 6.86 2r5vA1 THR 141 H 0.04 0.46 0.34 -0.55 8.28 8.57 2r5vA1 THR 141 HA 0.06 0.16 0.84 -0.75 4.39 4.70 2r5vA1 THR 141 HB 0.03 -0.01 0.11 -0.04 4.32 4.41 2r5vA1 THR 141 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 2r5vA1 GLY 142 H 0.05 0.31 0.20 -0.55 8.43 8.44 2r5vA1 GLY 142 HA2 0.04 -0.02 0.32 -0.51 4.01 3.84 2r5vA1 GLY 142 HA3 0.06 0.32 1.02 -0.51 4.01 4.90 2r5vA1 SER 143 H 0.04 0.79 0.31 -0.55 8.46 9.05 2r5vA1 SER 143 HA 0.03 0.04 0.67 -0.75 4.49 4.48 2r5vA1 SER 143 HB2 0.03 0.07 -0.12 -0.04 3.95 3.89 2r5vA1 SER 143 HB3 0.03 0.08 -0.04 -0.04 3.93 3.96 2r5vA1 MET 144 H 0.02 0.14 0.05 -0.55 8.47 8.13 2r5vA1 MET 144 HA 0.01 0.17 0.56 -0.75 4.52 4.50 2r5vA1 MET 144 HB2 0.01 0.02 -0.08 -0.04 2.15 2.06 2r5vA1 MET 144 HB3 0.01 0.04 -0.07 -0.04 2.03 1.96 2r5vA1 MET 144 HG2 0.01 -0.08 -0.28 -0.04 2.63 2.24 2r5vA1 MET 144 HG3 0.01 -0.03 -0.59 -0.04 2.56 1.91 2r5vA1 MET 144 HE3 0.00 0.03 -0.15 -0.04 2.10 1.94 2r5vA1 ASP 145 H 0.02 0.02 -0.19 -0.55 8.40 7.69 2r5vA1 ASP 145 HA 0.00 0.13 0.61 -0.75 4.63 4.62 2r5vA1 ASP 145 HB2 0.01 -0.04 0.10 -0.04 2.71 2.74 2r5vA1 ASP 145 HB3 0.02 -0.01 0.18 -0.04 2.70 2.85 2r5vA1 VAL 146 H -0.01 0.57 -0.10 -0.55 8.24 8.16 2r5vA1 VAL 146 HA 0.02 0.08 0.53 -0.75 4.13 4.01 2r5vA1 VAL 146 HB 0.02 -0.03 -0.04 -0.04 2.12 2.03 2r5vA1 VAL 146 HG13 0.03 0.03 -0.05 -0.04 0.97 0.94 2r5vA1 VAL 146 HG23 0.01 -0.02 -0.29 -0.04 0.95 0.60 2r5vA1 THR 147 H -0.02 0.25 0.18 -0.55 8.28 8.14 2r5vA1 THR 147 HA -0.10 0.19 0.46 -0.75 4.39 4.19 2r5vA1 THR 147 HB -0.13 0.08 -0.10 -0.04 4.32 4.13 2r5vA1 THR 147 HG23 -0.55 -0.03 -0.15 -0.04 1.22 0.45 2r5vA1 ASN 148 H -0.13 0.28 0.08 -0.55 8.53 8.22 2r5vA1 ASN 148 HA -0.00 0.10 0.93 -0.75 4.76 5.04 2r5vA1 ASN 148 HB2 -0.01 0.08 -0.13 -0.04 2.88 2.79 2r5vA1 ASN 148 HB3 -0.04 0.18 0.15 -0.04 2.79 3.04 2r5vA1 ASN 148 HD21 0.07 0.00 -0.05 -0.04 7.03 7.01 2r5vA1 ASN 148 HD22 0.05 0.38 -0.10 -0.04 7.74 8.03 2r5vA1 HIS 149 H 0.09 0.22 0.03 -0.55 8.41 8.21 2r5vA1 HIS 149 HA 0.00 0.10 0.40 -0.75 4.63 4.37 2r5vA1 HIS 149 HB2 0.02 0.01 0.08 -0.04 3.26 3.33 2r5vA1 HIS 149 HB3 0.01 0.02 0.10 -0.04 3.20 3.29 2r5vA1 HIS 149 HD2 0.02 0.04 0.04 -0.04 6.97 7.02 2r5vA1 HIS 149 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 2r5vA1 GLY 150 H 0.08 0.06 -0.29 -0.55 8.43 7.74 2r5vA1 GLY 150 HA2 0.05 0.10 0.66 -0.51 4.01 4.31 2r5vA1 GLY 150 HA3 0.05 0.03 0.30 -0.51 4.01 3.89 2r5vA1 LYS 151 H 0.00 0.27 -0.44 -0.55 8.42 7.70 2r5vA1 LYS 151 HA -0.00 0.07 0.31 -0.75 4.32 3.95 2r5vA1 LYS 151 HB2 -0.04 0.09 0.10 -0.04 1.87 1.98 2r5vA1 LYS 151 HB3 -0.05 0.06 0.21 -0.04 1.79 1.97 2r5vA1 LYS 151 HG2 -0.04 -0.01 0.15 -0.04 1.46 1.52 2r5vA1 LYS 151 HG3 -0.02 0.09 -0.02 -0.04 1.46 1.46 2r5vA1 LYS 151 HD2 -0.06 0.03 0.03 -0.04 1.69 1.65 2r5vA1 LYS 151 HD3 -0.09 -0.06 0.08 -0.04 1.68 1.56 2r5vA1 LYS 151 HE2 -0.12 -0.10 -0.04 -0.04 2.99 2.70 2r5vA1 LYS 151 HE3 -0.04 0.00 0.02 -0.04 2.99 2.92 2r5vA1 GLY 152 H 0.01 0.07 -0.28 -0.55 8.43 7.68 2r5vA1 GLY 152 HA2 0.01 0.00 0.28 -0.51 4.01 3.79 2r5vA1 GLY 152 HA3 0.01 0.02 0.48 -0.51 4.01 4.00 2r5vA1 ASP 153 H 0.00 0.15 0.21 -0.55 8.40 8.21 2r5vA1 ASP 153 HA -0.00 0.09 0.41 -0.75 4.63 4.38 2r5vA1 ASP 153 HB2 -0.00 -0.03 0.09 -0.04 2.71 2.73 2r5vA1 ASP 153 HB3 -0.00 0.03 0.04 -0.04 2.70 2.72 2r5vA1 VAL 154 H -0.00 0.47 -0.12 -0.55 8.24 8.04 2r5vA1 VAL 154 HA 0.01 0.00 0.79 -0.75 4.13 4.18 2r5vA1 VAL 154 HB 0.02 -0.07 0.03 -0.04 2.12 2.06 2r5vA1 VAL 154 HG13 -0.00 0.05 0.00 -0.04 0.97 0.98 2r5vA1 VAL 154 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.77 2r5vA1 ASP 155 H 0.01 0.05 -0.02 -0.55 8.40 7.90 2r5vA1 ASP 155 HA -0.05 0.22 0.72 -0.75 4.63 4.77 2r5vA1 ASP 155 HB2 -0.01 0.12 -0.40 -0.04 2.71 2.38 2r5vA1 ASP 155 HB3 0.00 -0.13 0.07 -0.04 2.70 2.59 2r5vA1 LEU 156 H -0.08 0.22 -0.01 -0.55 8.37 7.95 2r5vA1 LEU 156 HA 0.04 0.13 0.61 -0.75 4.35 4.37 2r5vA1 LEU 156 HB2 -0.26 0.06 0.05 -0.04 1.64 1.45 2r5vA1 LEU 156 HB3 -0.08 -0.04 0.03 -0.04 1.64 1.51 2r5vA1 LEU 156 HG -0.02 0.00 0.02 -0.04 1.64 1.60 2r5vA1 LEU 156 HD13 -0.19 0.02 -0.02 -0.04 0.93 0.70 2r5vA1 LEU 156 HD23 0.17 -0.02 -0.07 -0.04 0.89 0.93 2r5vA1 LEU 157 H 0.07 0.65 0.39 -0.55 8.37 8.92 2r5vA1 LEU 157 HA -0.01 0.15 0.67 -0.75 4.35 4.40 2r5vA1 LEU 157 HB2 0.05 -0.04 0.02 -0.04 1.64 1.62 2r5vA1 LEU 157 HB3 0.02 -0.01 0.02 -0.04 1.64 1.63 2r5vA1 LEU 157 HG 0.03 0.12 0.01 -0.04 1.64 1.75 2r5vA1 LEU 157 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.77 2r5vA1 LEU 157 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 2r5vA1 GLY 158 H 0.11 0.23 0.25 -0.55 8.43 8.47 2r5vA1 GLY 158 HA2 0.08 0.05 0.35 -0.51 4.01 3.98 2r5vA1 GLY 158 HA3 0.06 0.16 0.31 -0.51 4.01 4.03 2r5vA1 ILE 159 H 0.05 0.26 0.15 -0.55 8.25 8.16 2r5vA1 ILE 159 HA -0.12 0.23 1.02 -0.75 4.18 4.56 2r5vA1 ILE 159 HB -0.06 0.04 0.13 -0.04 1.89 1.95 2r5vA1 ILE 159 HG12 -0.17 0.05 -0.05 -0.04 1.49 1.27 2r5vA1 ILE 159 HG13 0.13 -0.09 -0.10 -0.04 1.21 1.12 2r5vA1 ILE 159 HG23 -0.80 0.01 -0.16 -0.04 0.93 -0.06 2r5vA1 ILE 159 HD13 0.03 0.00 -0.05 -0.04 0.88 0.83 2r5vA1 ASP 160 H -0.18 0.67 0.29 -0.55 8.40 8.64 2r5vA1 ASP 160 HA 0.02 0.18 0.66 -0.75 4.63 4.74 2r5vA1 ASP 160 HB2 0.05 -0.06 -0.15 -0.04 2.71 2.51 2r5vA1 ASP 160 HB3 0.04 -0.08 -0.07 -0.04 2.70 2.54 2r5vA1 HIS 161 H -0.44 0.23 0.26 -0.55 8.41 7.92 2r5vA1 HIS 161 HA -0.09 0.19 0.46 -0.75 4.63 4.44 2r5vA1 HIS 161 HB2 0.03 0.03 -0.09 -0.04 3.26 3.20 2r5vA1 HIS 161 HB3 0.14 0.17 -0.18 -0.04 3.20 3.29 2r5vA1 HIS 161 HD2 -0.16 0.00 -0.53 -0.04 6.97 6.23 2r5vA1 HIS 161 HE1 0.31 -0.01 -0.23 -0.04 7.75 7.78 2r5vA1 PHE 162 H 0.23 0.69 0.39 -0.55 8.34 9.09 2r5vA1 PHE 162 HA -0.24 0.19 1.01 -0.75 4.62 4.82 2r5vA1 PHE 162 HB2 -0.10 -0.02 0.10 -0.04 3.15 3.09 2r5vA1 PHE 162 HB3 -0.15 0.04 0.01 -0.04 3.06 2.92 2r5vA1 PHE 162 HD2 -0.03 0.09 0.00 -0.04 7.28 7.30 2r5vA1 PHE 162 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 2r5vA1 PHE 162 HZ -0.00 0.02 -0.06 -0.04 7.32 7.24 2r5vA1 ALA 163 H -0.47 0.66 0.30 -0.55 8.40 8.35 2r5vA1 ALA 163 HA -0.25 0.19 0.92 -0.75 4.34 4.45 2r5vA1 ALA 163 HB3 -0.83 -0.03 0.01 -0.04 1.41 0.51 2r5vA1 ILE 164 H -0.30 0.75 0.35 -0.55 8.25 8.49 2r5vA1 ILE 164 HA -0.44 0.17 1.13 -0.75 4.18 4.29 2r5vA1 ILE 164 HB -0.51 -0.03 -0.11 -0.04 1.89 1.19 2r5vA1 ILE 164 HG12 -0.83 0.01 -0.29 -0.04 1.49 0.34 2r5vA1 ILE 164 HG13 -0.37 0.02 -0.87 -0.04 1.21 -0.05 2r5vA1 ILE 164 HG23 -0.85 -0.00 -0.28 -0.04 0.93 -0.25 2r5vA1 ILE 164 HD13 -0.59 0.00 -0.22 -0.04 0.88 0.04 2r5vA1 CYS 165 H -0.50 0.50 0.35 -0.55 8.50 8.31 2r5vA1 CYS 165 HA -0.23 0.19 0.93 -0.75 4.58 4.72 2r5vA1 CYS 165 HB2 -0.48 0.06 0.13 -0.04 2.97 2.64 2r5vA1 CYS 165 HB3 -0.11 0.04 0.01 -0.04 2.97 2.87 2r5vA1 LEU 166 H -0.09 0.67 0.47 -0.55 8.37 8.87 2r5vA1 LEU 166 HA 0.00 0.06 0.81 -0.75 4.35 4.47 2r5vA1 LEU 166 HB2 -0.05 -0.03 -0.07 -0.04 1.64 1.45 2r5vA1 LEU 166 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.54 2r5vA1 LEU 166 HG -0.15 0.00 -0.38 -0.04 1.64 1.07 2r5vA1 LEU 166 HD13 -0.06 -0.00 -0.21 -0.04 0.93 0.62 2r5vA1 LEU 166 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.76 2r5vA1 ASN 167 H 0.03 0.11 0.12 -0.55 8.53 8.25 2r5vA1 ASN 167 HA 0.03 0.08 0.62 -0.75 4.76 4.73 2r5vA1 ASN 167 HB2 0.02 -0.03 0.10 -0.04 2.88 2.93 2r5vA1 ASN 167 HB3 0.02 0.12 0.02 -0.04 2.79 2.92 2r5vA1 ASN 167 HD21 0.06 0.07 -0.01 -0.04 7.03 7.11 2r5vA1 ASN 167 HD22 0.04 -0.05 0.06 -0.04 7.74 7.76 2r5vA1 ALA 168 H 0.01 0.13 0.19 -0.55 8.40 8.18 2r5vA1 ALA 168 HA 0.00 -0.00 0.47 -0.75 4.34 4.06 2r5vA1 ALA 168 HB3 0.01 0.01 0.13 -0.04 1.41 1.53 2r5vA1 GLY 169 H 0.00 0.07 0.21 -0.55 8.43 8.17 2r5vA1 GLY 169 HA2 0.00 -0.02 0.37 -0.51 4.01 3.85 2r5vA1 GLY 169 HA3 0.01 0.21 0.61 -0.51 4.01 4.32 2r5vA1 ASP 170 H 0.00 0.37 -0.10 -0.55 8.40 8.12 2r5vA1 ASP 170 HA 0.01 0.25 0.85 -0.75 4.63 4.98 2r5vA1 ASP 170 HB2 0.01 0.21 0.03 -0.04 2.71 2.92 2r5vA1 ASP 170 HB3 0.01 -0.07 0.04 -0.04 2.70 2.64 2r5vA1 LEU 171 H -0.00 0.02 -0.04 -0.55 8.37 7.81 2r5vA1 LEU 171 HA -0.00 0.09 0.29 -0.75 4.35 3.98 2r5vA1 LEU 171 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.61 2r5vA1 LEU 171 HB3 0.00 -0.00 -0.04 -0.04 1.64 1.56 2r5vA1 LEU 171 HG -0.03 0.03 -0.21 -0.04 1.64 1.38 2r5vA1 LEU 171 HD13 -0.00 -0.01 -0.26 -0.04 0.93 0.61 2r5vA1 LEU 171 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.71 2r5vA1 GLY 172 H 0.01 0.09 -0.16 -0.55 8.43 7.82 2r5vA1 GLY 172 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 2r5vA1 GLY 172 HA3 0.02 0.09 0.23 -0.51 4.01 3.84 2r5vA1 PRO 173 HA 0.04 0.06 0.48 -0.51 4.44 4.52 2r5vA1 PRO 173 HB2 0.01 0.08 -0.08 -0.04 2.28 2.26 2r5vA1 PRO 173 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 2r5vA1 PRO 173 HG2 0.01 0.14 0.08 -0.04 2.03 2.22 2r5vA1 PRO 173 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 2r5vA1 PRO 173 HD2 0.01 -0.06 -0.52 -0.04 3.68 3.07 2r5vA1 PRO 173 HD3 0.01 0.05 -0.01 -0.04 3.65 3.66 2r5vA1 THR 174 H 0.05 0.40 -0.31 -0.55 8.28 7.87 2r5vA1 THR 174 HA 0.10 0.10 0.57 -0.75 4.39 4.40 2r5vA1 THR 174 HB 0.06 0.03 0.05 -0.04 4.32 4.42 2r5vA1 THR 174 HG23 0.22 -0.02 -0.13 -0.04 1.22 1.25 2r5vA1 VAL 175 H 0.08 0.65 -0.00 -0.55 8.24 8.42 2r5vA1 VAL 175 HA 0.14 0.00 0.47 -0.75 4.13 3.99 2r5vA1 VAL 175 HB 0.06 0.19 0.17 -0.04 2.12 2.49 2r5vA1 VAL 175 HG13 0.07 -0.02 -0.16 -0.04 0.97 0.82 2r5vA1 VAL 175 HG23 0.04 0.04 -0.04 -0.04 0.95 0.94 2r5vA1 GLU 176 H 0.08 0.45 -0.14 -0.55 8.60 8.45 2r5vA1 GLU 176 HA 0.06 0.02 0.43 -0.75 4.29 4.04 2r5vA1 GLU 176 HB2 0.04 -0.02 0.07 -0.04 2.09 2.15 2r5vA1 GLU 176 HB3 0.06 0.04 0.13 -0.04 1.99 2.17 2r5vA1 GLU 176 HG2 0.04 0.07 -0.15 -0.04 2.34 2.26 2r5vA1 GLU 176 HG3 0.03 -0.04 -0.04 -0.04 2.34 2.24 2r5vA1 TYR 177 H 0.17 0.49 -0.18 -0.55 8.29 8.22 2r5vA1 TYR 177 HA -0.09 0.06 0.56 -0.75 4.56 4.34 2r5vA1 TYR 177 HB2 -0.07 0.09 0.14 -0.04 3.06 3.17 2r5vA1 TYR 177 HB3 -0.09 0.07 0.13 -0.04 2.98 3.05 2r5vA1 TYR 177 HD2 -0.58 0.01 -0.17 -0.04 7.15 6.37 2r5vA1 TYR 177 HE2 -0.38 0.02 -0.12 -0.04 6.85 6.33 2r5vA1 TYR 178 H 0.23 0.53 -0.20 -0.55 8.29 8.30 2r5vA1 TYR 178 HA -0.36 0.05 0.46 -0.75 4.56 3.95 2r5vA1 TYR 178 HB2 -0.07 0.09 0.03 -0.04 3.06 3.07 2r5vA1 TYR 178 HB3 -0.48 -0.09 -0.16 -0.04 2.98 2.22 2r5vA1 TYR 178 HD2 -0.72 0.19 -0.05 -0.04 7.15 6.53 2r5vA1 TYR 178 HE2 -0.13 -0.03 -0.12 -0.04 6.85 6.54 2r5vA1 GLU 179 H 0.09 0.50 -0.23 -0.55 8.60 8.42 2r5vA1 GLU 179 HA 0.15 0.20 0.60 -0.75 4.29 4.48 2r5vA1 GLU 179 HB2 0.06 0.02 0.16 -0.04 2.09 2.29 2r5vA1 GLU 179 HB3 0.07 -0.02 0.05 -0.04 1.99 2.04 2r5vA1 GLU 179 HG2 0.13 0.11 -0.12 -0.04 2.34 2.43 2r5vA1 GLU 179 HG3 0.13 0.17 -0.06 -0.04 2.34 2.55 2r5vA1 ARG 180 H -0.04 0.64 0.03 -0.55 8.46 8.54 2r5vA1 ARG 180 HA -0.02 0.04 0.41 -0.75 4.34 4.02 2r5vA1 ARG 180 HB2 -0.07 0.08 0.19 -0.04 1.90 2.06 2r5vA1 ARG 180 HB3 -0.05 0.04 0.07 -0.04 1.80 1.82 2r5vA1 ARG 180 HG2 -0.00 -0.05 0.01 -0.04 1.67 1.59 2r5vA1 ARG 180 HG3 0.00 0.00 0.09 -0.04 1.67 1.72 2r5vA1 ARG 180 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.17 2r5vA1 ARG 180 HD3 -0.01 0.06 0.03 -0.04 3.22 3.26 2r5vA1 ALA 181 H -0.31 0.58 0.06 -0.55 8.40 8.18 2r5vA1 ALA 181 HA -0.18 0.11 0.45 -0.75 4.34 3.96 2r5vA1 ALA 181 HB3 -0.64 -0.01 0.01 -0.04 1.41 0.74 2r5vA1 LEU 182 H -0.10 0.16 -0.44 -0.55 8.37 7.44 2r5vA1 LEU 182 HA 0.13 0.20 0.90 -0.75 4.35 4.83 2r5vA1 LEU 182 HB2 -0.33 0.05 0.01 -0.04 1.64 1.32 2r5vA1 LEU 182 HB3 0.14 -0.09 -0.00 -0.04 1.64 1.64 2r5vA1 LEU 182 HG -0.40 -0.09 -0.06 -0.04 1.64 1.05 2r5vA1 LEU 182 HD13 -0.18 0.02 -0.13 -0.04 0.93 0.59 2r5vA1 LEU 182 HD23 -0.61 -0.01 -0.12 -0.04 0.89 0.11 2r5vA1 GLY 183 H 0.09 0.26 -0.10 -0.55 8.43 8.14 2r5vA1 GLY 183 HA2 0.11 0.13 0.39 -0.51 4.01 4.13 2r5vA1 GLY 183 HA3 0.15 0.00 0.40 -0.51 4.01 4.05 2r5vA1 PHE 184 H 0.42 0.42 -0.06 -0.55 8.34 8.56 2r5vA1 PHE 184 HA 0.09 0.05 0.41 -0.75 4.62 4.42 2r5vA1 PHE 184 HB2 0.15 0.02 -0.49 -0.04 3.15 2.80 2r5vA1 PHE 184 HB3 0.09 -0.12 -0.26 -0.04 3.06 2.73 2r5vA1 PHE 184 HD2 0.07 0.04 -0.41 -0.04 7.28 6.93 2r5vA1 PHE 184 HE2 -0.08 0.01 -0.15 -0.04 7.38 7.12 2r5vA1 PHE 184 HZ -0.09 -0.03 -0.12 -0.04 7.32 7.04 2r5vA1 ARG 185 H 0.11 0.57 0.32 -0.55 8.46 8.90 2r5vA1 ARG 185 HA 0.11 0.18 0.99 -0.75 4.34 4.86 2r5vA1 ARG 185 HB2 0.05 0.03 0.02 -0.04 1.90 1.95 2r5vA1 ARG 185 HB3 0.06 0.03 -0.06 -0.04 1.80 1.78 2r5vA1 ARG 185 HG2 0.06 0.02 -0.04 -0.04 1.67 1.66 2r5vA1 ARG 185 HG3 0.06 0.10 -0.27 -0.04 1.67 1.52 2r5vA1 ARG 185 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 2r5vA1 ARG 185 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 2r5vA1 GLN 186 H 0.08 0.16 0.13 -0.55 8.47 8.29 2r5vA1 GLN 186 HA 0.10 0.22 0.90 -0.75 4.36 4.83 2r5vA1 GLN 186 HB2 0.07 -0.01 0.07 -0.04 2.15 2.24 2r5vA1 GLN 186 HB3 0.05 0.00 0.16 -0.04 2.02 2.19 2r5vA1 GLN 186 HG2 0.05 -0.03 -0.34 -0.04 2.40 2.05 2r5vA1 GLN 186 HG3 0.06 0.05 0.05 -0.04 2.39 2.51 2r5vA1 GLN 186 HE21 -0.00 -0.02 -0.07 -0.04 6.97 6.83 2r5vA1 GLN 186 HE22 -0.00 -0.03 -0.20 -0.04 7.69 7.41 2r5vA1 ILE 187 H 0.12 0.51 0.36 -0.55 8.25 8.69 2r5vA1 ILE 187 HA 0.09 0.23 0.96 -0.75 4.18 4.70 2r5vA1 ILE 187 HB 0.12 -0.05 0.06 -0.04 1.89 1.98 2r5vA1 ILE 187 HG12 0.14 0.08 -0.10 -0.04 1.49 1.56 2r5vA1 ILE 187 HG13 0.23 -0.10 -0.26 -0.04 1.21 1.04 2r5vA1 ILE 187 HG23 0.06 0.04 -0.15 -0.04 0.93 0.84 2r5vA1 ILE 187 HD13 0.09 0.00 -0.11 -0.04 0.88 0.82 2r5vA1 PHE 188 H 0.17 0.36 0.24 -0.55 8.34 8.55 2r5vA1 PHE 188 HA 0.06 0.12 0.65 -0.75 4.62 4.69 2r5vA1 PHE 188 HB2 0.13 0.15 -0.30 -0.04 3.15 3.10 2r5vA1 PHE 188 HB3 0.14 -0.06 -0.09 -0.04 3.06 3.01 2r5vA1 PHE 188 HD2 0.07 0.04 -0.12 -0.04 7.28 7.22 2r5vA1 PHE 188 HE2 0.06 0.03 -0.17 -0.04 7.38 7.27 2r5vA1 PHE 188 HZ 0.09 -0.14 -0.26 -0.04 7.32 6.97 2r5vA1 ASP 189 H -0.72 0.34 0.21 -0.55 8.40 7.68 2r5vA1 ASP 189 HA -0.00 0.11 0.43 -0.75 4.63 4.41 2r5vA1 ASP 189 HB2 -0.04 0.09 0.22 -0.04 2.71 2.94 2r5vA1 ASP 189 HB3 -0.03 0.05 0.15 -0.04 2.70 2.83 2r5vA1 GLU 190 H -0.02 0.61 0.20 -0.55 8.60 8.84 2r5vA1 GLU 190 HA -0.06 0.09 0.79 -0.75 4.29 4.34 2r5vA1 GLU 190 HB2 0.12 0.00 -0.43 -0.04 2.09 1.74 2r5vA1 GLU 190 HB3 0.13 -0.03 -0.16 -0.04 1.99 1.89 2r5vA1 GLU 190 HG2 0.17 -0.09 -0.21 -0.04 2.34 2.17 2r5vA1 GLU 190 HG3 0.05 0.09 -0.51 -0.04 2.34 1.93 2r5vA1 HIS 191 H 0.08 0.18 0.15 -0.55 8.41 8.29 2r5vA1 HIS 191 HA -0.03 0.19 0.99 -0.75 4.63 5.03 2r5vA1 HIS 191 HB2 -0.03 -0.03 0.13 -0.04 3.26 3.30 2r5vA1 HIS 191 HB3 -0.02 -0.01 0.19 -0.04 3.20 3.32 2r5vA1 HIS 191 HD2 -0.02 -0.05 0.02 -0.04 6.97 6.87 2r5vA1 HIS 191 HE1 -0.01 0.02 -0.10 -0.04 7.75 7.62 2r5vA1 ILE 192 H -0.29 0.71 0.33 -0.55 8.25 8.45 2r5vA1 ILE 192 HA -0.08 0.13 0.72 -0.75 4.18 4.20 2r5vA1 ILE 192 HB -0.17 -0.09 0.02 -0.04 1.89 1.61 2r5vA1 ILE 192 HG12 -0.00 -0.03 -0.27 -0.04 1.49 1.15 2r5vA1 ILE 192 HG13 -0.07 0.08 -0.29 -0.04 1.21 0.89 2r5vA1 ILE 192 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 2r5vA1 ILE 192 HD13 -0.19 -0.01 -0.18 -0.04 0.88 0.45 2r5vA1 VAL 193 H -0.07 0.21 0.17 -0.55 8.24 8.00 2r5vA1 VAL 193 HA -0.11 0.24 0.91 -0.75 4.13 4.42 2r5vA1 VAL 193 HB -0.02 0.12 -0.03 -0.04 2.12 2.15 2r5vA1 VAL 193 HG13 -0.05 -0.00 -0.13 -0.04 0.97 0.74 2r5vA1 VAL 193 HG23 0.00 -0.02 0.03 -0.04 0.95 0.93 2r5vA1 VAL 194 H -0.02 0.67 0.02 -0.55 8.24 8.36 2r5vA1 VAL 194 HA 0.02 0.10 0.67 -0.75 4.13 4.16 2r5vA1 VAL 194 HB 0.02 -0.06 0.07 -0.04 2.12 2.11 2r5vA1 VAL 194 HG13 0.04 0.02 -0.05 -0.04 0.97 0.93 2r5vA1 VAL 194 HG23 0.06 0.00 -0.28 -0.04 0.95 0.70 2r5vA1 GLY 195 H 0.01 0.16 0.04 -0.55 8.43 8.09 2r5vA1 GLY 195 HA2 0.01 0.06 0.34 -0.51 4.01 3.91 2r5vA1 GLY 195 HA3 0.01 0.00 0.44 -0.51 4.01 3.95 2r5vA1 ALA 196 H 0.01 0.13 0.29 -0.55 8.40 8.28 2r5vA1 ALA 196 HA 0.01 0.19 0.82 -0.75 4.34 4.62 2r5vA1 ALA 196 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 2r5vA1 GLN 197 H 0.01 0.39 0.16 -0.55 8.47 8.47 2r5vA1 GLN 197 HA 0.00 0.27 1.11 -0.75 4.36 4.99 2r5vA1 GLN 197 HB2 -0.00 0.06 0.05 -0.04 2.15 2.22 2r5vA1 GLN 197 HB3 0.01 -0.01 0.01 -0.04 2.02 1.99 2r5vA1 GLN 197 HG2 0.00 0.29 0.14 -0.04 2.40 2.79 2r5vA1 GLN 197 HG3 -0.02 -0.07 -0.28 -0.04 2.39 1.97 2r5vA1 GLN 197 HE21 0.03 -0.02 0.06 -0.04 6.97 7.00 2r5vA1 GLN 197 HE22 0.02 0.09 0.05 -0.04 7.69 7.81 2r5vA1 ALA 198 H -0.02 0.28 0.23 -0.55 8.40 8.35 2r5vA1 ALA 198 HA -0.12 0.19 0.68 -0.75 4.34 4.33 2r5vA1 ALA 198 HB3 -0.13 0.01 0.02 -0.04 1.41 1.27 2r5vA1 MET 199 H -0.26 0.74 0.41 -0.55 8.47 8.81 2r5vA1 MET 199 HA -0.07 0.04 0.97 -0.75 4.52 4.71 2r5vA1 MET 199 HB2 -0.18 -0.05 -0.02 -0.04 2.15 1.86 2r5vA1 MET 199 HB3 -0.14 0.14 0.06 -0.04 2.03 2.05 2r5vA1 MET 199 HG2 -0.12 -0.06 -0.16 -0.04 2.63 2.25 2r5vA1 MET 199 HG3 -0.13 -0.11 -0.65 -0.04 2.56 1.63 2r5vA1 MET 199 HE3 -0.06 0.00 -0.17 -0.04 2.10 1.83 2r5vA1 ASN 200 H -0.02 0.44 0.22 -0.55 8.53 8.63 2r5vA1 ASN 200 HA 0.07 0.13 0.96 -0.75 4.76 5.18 2r5vA1 ASN 200 HB2 0.01 -0.06 0.07 -0.04 2.88 2.86 2r5vA1 ASN 200 HB3 0.03 0.03 0.00 -0.04 2.79 2.81 2r5vA1 ASN 200 HD21 0.05 -0.02 0.00 -0.04 7.03 7.02 2r5vA1 ASN 200 HD22 0.03 -0.00 -0.01 -0.04 7.74 7.71 2r5vA1 SER 201 H 0.01 0.29 0.23 -0.55 8.46 8.44 2r5vA1 SER 201 HA -0.04 0.31 1.06 -0.75 4.49 5.07 2r5vA1 SER 201 HB2 -0.05 0.11 -0.04 -0.04 3.95 3.92 2r5vA1 SER 201 HB3 -0.06 -0.07 -0.32 -0.04 3.93 3.44 2r5vA1 THR 202 H -0.02 0.63 0.33 -0.55 8.28 8.67 2r5vA1 THR 202 HA 0.04 0.13 0.89 -0.75 4.39 4.70 2r5vA1 THR 202 HB 0.01 -0.03 0.03 -0.04 4.32 4.28 2r5vA1 THR 202 HG23 0.04 0.03 -0.08 -0.04 1.22 1.17 2r5vA1 VAL 203 H 0.13 0.68 0.27 -0.55 8.24 8.77 2r5vA1 VAL 203 HA 0.01 0.33 1.14 -0.75 4.13 4.85 2r5vA1 VAL 203 HB 0.22 -0.10 0.11 -0.04 2.12 2.31 2r5vA1 VAL 203 HG13 0.13 0.02 -0.24 -0.04 0.97 0.84 2r5vA1 VAL 203 HG23 -0.03 -0.03 -0.20 -0.04 0.95 0.64 2r5vA1 VAL 204 H 0.04 0.39 0.30 -0.55 8.24 8.42 2r5vA1 VAL 204 HA 0.14 0.33 0.90 -0.75 4.13 4.75 2r5vA1 VAL 204 HB 0.34 0.02 -0.16 -0.04 2.12 2.27 2r5vA1 VAL 204 HG13 0.11 -0.01 -0.20 -0.04 0.97 0.84 2r5vA1 VAL 204 HG23 -0.02 -0.00 -0.03 -0.04 0.95 0.86 2r5vA1 GLN 205 H 0.13 0.49 0.30 -0.55 8.47 8.85 2r5vA1 GLN 205 HA -0.05 0.32 1.12 -0.75 4.36 5.00 2r5vA1 GLN 205 HB2 0.05 -0.08 -0.22 -0.04 2.15 1.85 2r5vA1 GLN 205 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 2r5vA1 GLN 205 HG2 -0.10 0.16 -0.19 -0.04 2.40 2.23 2r5vA1 GLN 205 HG3 -0.04 0.01 -0.22 -0.04 2.39 2.10 2r5vA1 GLN 205 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.93 2r5vA1 GLN 205 HE22 0.03 -0.02 -0.11 -0.04 7.69 7.55 2r5vA1 SER 206 H -0.60 0.44 0.24 -0.55 8.46 7.99 2r5vA1 SER 206 HA -1.09 0.14 0.31 -0.75 4.49 3.10 2r5vA1 SER 206 HB2 -0.13 -0.04 0.10 -0.04 3.95 3.84 2r5vA1 SER 206 HB3 -0.68 0.09 0.11 -0.04 3.93 3.40 2r5vA1 ALA 207 H -0.06 0.27 0.19 -0.55 8.40 8.25 2r5vA1 ALA 207 HA -0.04 0.10 0.37 -0.75 4.34 4.02 2r5vA1 ALA 207 HB3 -0.02 0.06 0.18 -0.04 1.41 1.59 2r5vA1 SER 208 H -0.06 0.01 -0.15 -0.55 8.46 7.71 2r5vA1 SER 208 HA -0.03 0.12 0.47 -0.75 4.49 4.29 2r5vA1 SER 208 HB2 -0.02 0.04 0.03 -0.04 3.95 3.96 2r5vA1 SER 208 HB3 -0.04 -0.06 -0.04 -0.04 3.93 3.76 2r5vA1 GLY 209 H -0.07 0.51 -0.46 -0.55 8.43 7.87 2r5vA1 GLY 209 HA2 -0.03 0.03 0.26 -0.51 4.01 3.76 2r5vA1 GLY 209 HA3 -0.02 0.17 0.72 -0.51 4.01 4.38 2r5vA1 ALA 210 H -0.03 0.04 -0.21 -0.55 8.40 7.65 2r5vA1 ALA 210 HA 0.02 0.22 0.22 -0.75 4.34 4.05 2r5vA1 ALA 210 HB3 0.03 0.06 0.08 -0.04 1.41 1.55 2r5vA1 VAL 211 H -0.07 0.01 -0.07 -0.55 8.24 7.57 2r5vA1 VAL 211 HA 0.16 0.22 0.89 -0.75 4.13 4.65 2r5vA1 VAL 211 HB -0.06 -0.09 0.07 -0.04 2.12 1.99 2r5vA1 VAL 211 HG13 0.25 0.01 -0.18 -0.04 0.97 1.02 2r5vA1 VAL 211 HG23 0.10 0.03 -0.35 -0.04 0.95 0.69 2r5vA1 THR 212 H 0.19 0.27 0.07 -0.55 8.28 8.25 2r5vA1 THR 212 HA 0.11 0.29 1.14 -0.75 4.39 5.18 2r5vA1 THR 212 HB 0.20 0.01 0.15 -0.04 4.32 4.64 2r5vA1 THR 212 HG23 0.17 -0.02 -0.19 -0.04 1.22 1.14 2r5vA1 LEU 213 H 0.10 0.72 0.32 -0.55 8.37 8.97 2r5vA1 LEU 213 HA 0.07 0.32 1.10 -0.75 4.35 5.09 2r5vA1 LEU 213 HB2 -0.15 -0.07 0.11 -0.04 1.64 1.49 2r5vA1 LEU 213 HB3 -0.22 0.00 -0.07 -0.04 1.64 1.31 2r5vA1 LEU 213 HG 0.12 0.02 -0.26 -0.04 1.64 1.48 2r5vA1 LEU 213 HD13 -0.70 -0.00 -0.14 -0.04 0.93 0.05 2r5vA1 LEU 213 HD23 0.08 0.03 -0.26 -0.04 0.89 0.70 2r5vA1 THR 214 H -0.07 0.61 0.28 -0.55 8.28 8.55 2r5vA1 THR 214 HA -0.14 0.12 0.94 -0.75 4.39 4.56 2r5vA1 THR 214 HB -0.31 -0.01 -0.10 -0.04 4.32 3.86 2r5vA1 THR 214 HG23 -0.64 0.01 -0.23 -0.04 1.22 0.32 2r5vA1 LEU 215 H -0.10 0.65 0.33 -0.55 8.37 8.70 2r5vA1 LEU 215 HA -0.21 0.16 0.63 -0.75 4.35 4.18 2r5vA1 LEU 215 HB2 -0.07 -0.04 0.17 -0.04 1.64 1.66 2r5vA1 LEU 215 HB3 -0.12 -0.02 0.00 -0.04 1.64 1.46 2r5vA1 LEU 215 HG -0.14 0.08 -0.02 -0.04 1.64 1.52 2r5vA1 LEU 215 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2r5vA1 LEU 215 HD23 -0.32 -0.00 -0.18 -0.04 0.89 0.34 2r5vA1 ILE 216 H -0.17 0.63 0.43 -0.55 8.25 8.59 2r5vA1 ILE 216 HA -0.10 0.28 1.13 -0.75 4.18 4.73 2r5vA1 ILE 216 HB -0.18 -0.04 0.05 -0.04 1.89 1.68 2r5vA1 ILE 216 HG12 -0.13 0.01 -0.38 -0.04 1.49 0.95 2r5vA1 ILE 216 HG13 -0.17 0.08 -0.38 -0.04 1.21 0.70 2r5vA1 ILE 216 HG23 -0.20 -0.01 -0.11 -0.04 0.93 0.57 2r5vA1 ILE 216 HD13 -0.12 -0.02 -0.18 -0.04 0.88 0.52 2r5vA1 GLU 217 H -0.06 0.60 0.38 -0.55 8.60 8.97 2r5vA1 GLU 217 HA -0.05 0.34 0.88 -0.75 4.29 4.71 2r5vA1 GLU 217 HB2 -0.02 0.08 -0.09 -0.04 2.09 2.03 2r5vA1 GLU 217 HB3 -0.03 -0.09 -0.09 -0.04 1.99 1.74 2r5vA1 GLU 217 HG2 -0.02 0.02 0.07 -0.04 2.34 2.37 2r5vA1 GLU 217 HG3 -0.01 0.26 -0.28 -0.04 2.34 2.26 2r5vA1 PRO 218 HA -0.03 0.10 0.69 -0.51 4.44 4.69 2r5vA1 PRO 218 HB2 0.01 0.00 -0.03 -0.04 2.28 2.22 2r5vA1 PRO 218 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2r5vA1 PRO 218 HG2 0.02 0.06 0.07 -0.04 2.03 2.13 2r5vA1 PRO 218 HG3 0.01 -0.07 -0.04 -0.04 2.03 1.89 2r5vA1 PRO 218 HD2 -0.00 -0.01 0.19 -0.04 3.68 3.81 2r5vA1 PRO 218 HD3 -0.01 0.38 0.23 -0.04 3.65 4.21 2r5vA1 ASP 219 H -0.01 0.60 0.29 -0.55 8.40 8.73 2r5vA1 ASP 219 HA 0.04 0.05 0.72 -0.75 4.63 4.68 2r5vA1 ASP 219 HB2 0.06 -0.03 -0.29 -0.04 2.71 2.41 2r5vA1 ASP 219 HB3 0.04 0.03 0.06 -0.04 2.70 2.79 2r5vA1 ARG 220 H 0.02 0.16 0.07 -0.55 8.46 8.16 2r5vA1 ARG 220 HA 0.01 0.19 0.42 -0.75 4.34 4.20 2r5vA1 ARG 220 HB2 0.01 -0.06 0.11 -0.04 1.90 1.92 2r5vA1 ARG 220 HB3 0.01 0.07 0.06 -0.04 1.80 1.90 2r5vA1 ARG 220 HG2 0.01 0.07 0.05 -0.04 1.67 1.76 2r5vA1 ARG 220 HG3 0.01 -0.06 -0.03 -0.04 1.67 1.55 2r5vA1 ARG 220 HD2 0.01 0.05 0.00 -0.04 3.22 3.24 2r5vA1 ARG 220 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 2r5vA1 ASN 221 H 0.03 -0.08 -0.40 -0.55 8.53 7.53 2r5vA1 ASN 221 HA 0.01 0.17 0.69 -0.75 4.76 4.88 2r5vA1 ASN 221 HB2 0.03 -0.07 -0.05 -0.04 2.88 2.76 2r5vA1 ASN 221 HB3 0.02 0.04 0.04 -0.04 2.79 2.84 2r5vA1 ASN 221 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 2r5vA1 ASN 221 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 2r5vA1 ALA 222 H 0.03 0.25 -0.23 -0.55 8.40 7.90 2r5vA1 ALA 222 HA 0.02 0.19 0.83 -0.75 4.34 4.62 2r5vA1 ALA 222 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 2r5vA1 ASP 223 H 0.01 0.66 0.35 -0.55 8.40 8.88 2r5vA1 ASP 223 HA 0.01 0.13 0.67 -0.75 4.63 4.69 2r5vA1 ASP 223 HB2 0.01 -0.09 -0.10 -0.04 2.71 2.48 2r5vA1 ASP 223 HB3 0.01 0.08 0.06 -0.04 2.70 2.81 2r5vA1 PRO 224 HA 0.01 -0.05 0.48 -0.51 4.44 4.38 2r5vA1 PRO 224 HB2 0.02 0.05 0.02 -0.04 2.28 2.33 2r5vA1 PRO 224 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 2r5vA1 PRO 224 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 2r5vA1 PRO 224 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 2r5vA1 PRO 224 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 2r5vA1 PRO 224 HD3 0.01 0.19 0.27 -0.04 3.65 4.09 2r5vA1 GLY 225 H 0.02 -0.07 0.14 -0.55 8.43 7.97 2r5vA1 GLY 225 HA2 0.03 0.28 0.65 -0.51 4.01 4.46 2r5vA1 GLY 225 HA3 0.02 -0.01 0.39 -0.51 4.01 3.91 2r5vA1 GLN 226 H 0.04 0.19 0.12 -0.55 8.47 8.28 2r5vA1 GLN 226 HA 0.09 0.17 0.37 -0.75 4.36 4.24 2r5vA1 GLN 226 HB2 0.06 -0.09 0.08 -0.04 2.15 2.16 2r5vA1 GLN 226 HB3 0.16 0.10 -0.05 -0.04 2.02 2.19 2r5vA1 GLN 226 HG2 0.11 0.12 -0.01 -0.04 2.40 2.58 2r5vA1 GLN 226 HG3 0.08 -0.07 0.10 -0.04 2.39 2.45 2r5vA1 GLN 226 HE21 0.16 0.37 0.12 -0.04 6.97 7.58 2r5vA1 GLN 226 HE22 0.09 -0.05 0.05 -0.04 7.69 7.73 2r5vA1 ILE 227 H 0.01 0.07 -0.10 -0.55 8.25 7.68 2r5vA1 ILE 227 HA 0.06 0.14 0.47 -0.75 4.18 4.09 2r5vA1 ILE 227 HB -0.02 -0.05 -0.01 -0.04 1.89 1.77 2r5vA1 ILE 227 HG12 -0.09 -0.06 -0.05 -0.04 1.49 1.25 2r5vA1 ILE 227 HG13 -0.13 0.04 -0.18 -0.04 1.21 0.89 2r5vA1 ILE 227 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.73 2r5vA1 ILE 227 HD13 -0.14 0.01 -0.16 -0.04 0.88 0.55 2r5vA1 ASP 228 H 0.04 -0.04 -0.17 -0.55 8.40 7.68 2r5vA1 ASP 228 HA 0.06 0.05 0.46 -0.75 4.63 4.44 2r5vA1 ASP 228 HB2 0.04 0.13 0.10 -0.04 2.71 2.93 2r5vA1 ASP 228 HB3 0.03 0.08 0.04 -0.04 2.70 2.81 2r5vA1 GLU 229 H 0.07 0.51 -0.11 -0.55 8.60 8.53 2r5vA1 GLU 229 HA 0.05 0.03 0.44 -0.75 4.29 4.06 2r5vA1 GLU 229 HB2 0.07 -0.00 0.05 -0.04 2.09 2.16 2r5vA1 GLU 229 HB3 0.10 0.09 0.12 -0.04 1.99 2.26 2r5vA1 GLU 229 HG2 0.07 0.02 -0.03 -0.04 2.34 2.36 2r5vA1 GLU 229 HG3 0.07 0.06 -0.14 -0.04 2.34 2.29 2r5vA1 PHE 230 H 0.22 0.56 -0.05 -0.55 8.34 8.52 2r5vA1 PHE 230 HA 0.05 0.08 0.45 -0.75 4.62 4.45 2r5vA1 PHE 230 HB2 0.04 0.03 0.12 -0.04 3.15 3.30 2r5vA1 PHE 230 HB3 0.00 -0.01 0.16 -0.04 3.06 3.17 2r5vA1 PHE 230 HD2 -0.02 0.09 -0.19 -0.04 7.28 7.11 2r5vA1 PHE 230 HE2 -0.27 0.04 -0.24 -0.04 7.38 6.87 2r5vA1 PHE 230 HZ -0.67 0.02 -0.43 -0.04 7.32 6.20 2r5vA1 LEU 231 H 0.21 0.49 -0.17 -0.55 8.37 8.35 2r5vA1 LEU 231 HA 0.20 0.20 0.28 -0.75 4.35 4.27 2r5vA1 LEU 231 HB2 0.09 0.06 0.13 -0.04 1.64 1.88 2r5vA1 LEU 231 HB3 0.10 -0.08 -0.05 -0.04 1.64 1.57 2r5vA1 LEU 231 HG 0.18 0.13 -0.04 -0.04 1.64 1.87 2r5vA1 LEU 231 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 2r5vA1 LEU 231 HD23 0.15 0.01 -0.42 -0.04 0.89 0.59 2r5vA1 LYS 232 H 0.05 0.55 -0.10 -0.55 8.42 8.36 2r5vA1 LYS 232 HA 0.01 0.01 0.51 -0.75 4.32 4.10 2r5vA1 LYS 232 HB2 0.02 -0.07 0.10 -0.04 1.87 1.88 2r5vA1 LYS 232 HB3 0.02 0.08 0.18 -0.04 1.79 2.02 2r5vA1 LYS 232 HG2 -0.00 0.09 -0.29 -0.04 1.46 1.22 2r5vA1 LYS 232 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 2r5vA1 LYS 232 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 2r5vA1 LYS 232 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 2r5vA1 LYS 232 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.92 2r5vA1 LYS 232 HE3 0.02 0.07 -0.01 -0.04 2.99 3.02 2r5vA1 ASP 233 H -0.03 0.63 0.04 -0.55 8.40 8.51 2r5vA1 ASP 233 HA -0.04 0.02 0.45 -0.75 4.63 4.31 2r5vA1 ASP 233 HB2 -0.09 0.02 0.12 -0.04 2.71 2.72 2r5vA1 ASP 233 HB3 -0.05 0.01 0.04 -0.04 2.70 2.66 2r5vA1 HIS 234 H -0.23 0.68 -0.02 -0.55 8.41 8.29 2r5vA1 HIS 234 HA -0.22 0.06 0.45 -0.75 4.63 4.16 2r5vA1 HIS 234 HB2 -1.33 -0.11 0.03 -0.04 3.26 1.82 2r5vA1 HIS 234 HB3 -0.45 0.09 -0.03 -0.04 3.20 2.77 2r5vA1 HIS 234 HD2 -0.02 0.06 -0.68 -0.04 6.97 6.28 2r5vA1 HIS 234 HE1 -0.11 -0.05 -0.04 -0.04 7.75 7.50 2r5vA1 GLN 235 H -0.04 0.14 -0.52 -0.55 8.47 7.51 2r5vA1 GLN 235 HA -0.02 0.04 0.35 -0.75 4.36 3.97 2r5vA1 GLN 235 HB2 -0.20 0.27 0.28 -0.04 2.15 2.46 2r5vA1 GLN 235 HB3 -0.10 -0.20 0.23 -0.04 2.02 1.91 2r5vA1 GLN 235 HG2 -0.06 -0.07 0.07 -0.04 2.40 2.31 2r5vA1 GLN 235 HG3 -0.09 0.16 -0.25 -0.04 2.39 2.17 2r5vA1 GLN 235 HE21 -0.08 -0.11 0.06 -0.04 6.97 6.81 2r5vA1 GLN 235 HE22 -0.07 0.01 0.04 -0.04 7.69 7.63 2r5vA1 GLY 236 H 0.11 0.41 0.16 -0.55 8.43 8.55 2r5vA1 GLY 236 HA2 0.11 -0.10 0.34 -0.51 4.01 3.86 2r5vA1 GLY 236 HA3 0.17 0.21 0.60 -0.51 4.01 4.49 2r5vA1 ALA 237 H 0.15 0.04 0.17 -0.55 8.40 8.21 2r5vA1 ALA 237 HA 0.15 0.17 0.49 -0.75 4.34 4.40 2r5vA1 ALA 237 HB3 0.12 -0.05 0.18 -0.04 1.41 1.62 2r5vA1 GLY 238 H 0.02 0.45 0.32 -0.55 8.43 8.67 2r5vA1 GLY 238 HA2 0.24 0.01 0.33 -0.51 4.01 4.08 2r5vA1 GLY 238 HA3 -0.13 0.19 0.27 -0.51 4.01 3.83 2r5vA1 VAL 239 H 0.05 0.21 0.12 -0.55 8.24 8.07 2r5vA1 VAL 239 HA -0.24 0.11 0.71 -0.75 4.13 3.96 2r5vA1 VAL 239 HB 0.03 -0.05 0.16 -0.04 2.12 2.22 2r5vA1 VAL 239 HG13 -0.04 0.01 -0.23 -0.04 0.97 0.67 2r5vA1 VAL 239 HG23 0.11 0.00 -0.05 -0.04 0.95 0.97 2r5vA1 GLN 240 H -0.51 0.34 0.40 -0.55 8.47 8.16 2r5vA1 GLN 240 HA -0.44 0.16 0.61 -0.75 4.36 3.94 2r5vA1 GLN 240 HB2 -1.08 -0.03 0.01 -0.04 2.15 1.02 2r5vA1 GLN 240 HB3 -0.53 -0.06 -0.04 -0.04 2.02 1.34 2r5vA1 GLN 240 HG2 -0.67 0.03 -0.28 -0.04 2.40 1.44 2r5vA1 GLN 240 HG3 -0.25 0.09 -0.04 -0.04 2.39 2.15 2r5vA1 GLN 240 HE21 0.26 -0.09 -0.14 -0.04 6.97 6.96 2r5vA1 GLN 240 HE22 0.03 0.06 -0.11 -0.04 7.69 7.63 2r5vA1 HIS 241 H -0.62 0.26 0.22 -0.55 8.41 7.72 2r5vA1 HIS 241 HA -0.74 0.34 0.58 -0.75 4.63 4.06 2r5vA1 HIS 241 HB2 -0.68 0.04 -0.19 -0.04 3.26 2.40 2r5vA1 HIS 241 HB3 -1.92 0.07 -0.17 -0.04 3.20 1.13 2r5vA1 HIS 241 HD2 -0.20 -0.00 -0.49 -0.04 6.97 6.23 2r5vA1 HIS 241 HE1 0.28 -0.01 -0.17 -0.04 7.75 7.80 2r5vA1 ILE 242 H -0.20 0.41 0.29 -0.55 8.25 8.20 2r5vA1 ILE 242 HA -0.40 0.16 0.97 -0.75 4.18 4.15 2r5vA1 ILE 242 HB 0.13 -0.01 0.15 -0.04 1.89 2.11 2r5vA1 ILE 242 HG12 0.15 0.02 0.01 -0.04 1.49 1.63 2r5vA1 ILE 242 HG13 0.08 -0.05 -0.23 -0.04 1.21 0.96 2r5vA1 ILE 242 HG23 -0.69 0.02 -0.06 -0.04 0.93 0.16 2r5vA1 ILE 242 HD13 0.29 0.00 -0.07 -0.04 0.88 1.06 2r5vA1 ALA 243 H -0.64 0.62 0.28 -0.55 8.40 8.11 2r5vA1 ALA 243 HA -0.15 0.21 0.93 -0.75 4.34 4.58 2r5vA1 ALA 243 HB3 -0.45 -0.03 -0.04 -0.04 1.41 0.85 2r5vA1 PHE 244 H 0.09 0.73 0.37 -0.55 8.34 8.98 2r5vA1 PHE 244 HA 0.02 0.29 1.21 -0.75 4.62 5.38 2r5vA1 PHE 244 HB2 0.16 -0.02 0.18 -0.04 3.15 3.43 2r5vA1 PHE 244 HB3 0.09 0.00 0.10 -0.04 3.06 3.21 2r5vA1 PHE 244 HD2 0.15 0.05 -0.05 -0.04 7.28 7.38 2r5vA1 PHE 244 HE2 -0.00 -0.02 -0.09 -0.04 7.38 7.23 2r5vA1 PHE 244 HZ -0.28 -0.01 -0.10 -0.04 7.32 6.89 2r5vA1 ASN 245 H 0.15 0.48 0.24 -0.55 8.53 8.85 2r5vA1 ASN 245 HA 0.11 0.27 0.63 -0.75 4.76 5.02 2r5vA1 ASN 245 HB2 0.08 -0.10 0.09 -0.04 2.88 2.90 2r5vA1 ASN 245 HB3 0.06 0.04 -0.00 -0.04 2.79 2.85 2r5vA1 ASN 245 HD21 0.05 0.01 -0.11 -0.04 7.03 6.94 2r5vA1 ASN 245 HD22 0.06 0.05 0.00 -0.04 7.74 7.82 2r5vA1 SER 246 H 0.11 0.60 0.42 -0.55 8.46 9.04 2r5vA1 SER 246 HA 0.06 0.24 0.28 -0.75 4.49 4.32 2r5vA1 SER 246 HB2 0.06 0.00 0.12 -0.04 3.95 4.08 2r5vA1 SER 246 HB3 0.10 0.11 0.02 -0.04 3.93 4.12 2r5vA1 ASN 247 H 0.04 0.28 0.13 -0.55 8.53 8.44 2r5vA1 ASN 247 HA 0.04 0.14 0.59 -0.75 4.76 4.78 2r5vA1 ASN 247 HB2 0.02 0.03 0.12 -0.04 2.88 3.01 2r5vA1 ASN 247 HB3 0.02 0.01 0.07 -0.04 2.79 2.85 2r5vA1 ASN 247 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2r5vA1 ASN 247 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 2r5vA1 ASP 248 H 0.05 0.08 -0.39 -0.55 8.40 7.59 2r5vA1 ASP 248 HA 0.11 0.09 0.61 -0.75 4.63 4.68 2r5vA1 ASP 248 HB2 0.03 0.19 -0.32 -0.04 2.71 2.57 2r5vA1 ASP 248 HB3 0.03 0.03 0.05 -0.04 2.70 2.76 2r5vA1 ALA 249 H 0.09 0.22 0.02 -0.55 8.40 8.18 2r5vA1 ALA 249 HA 0.02 0.11 0.19 -0.75 4.34 3.91 2r5vA1 ALA 249 HB3 0.04 0.04 -0.12 -0.04 1.41 1.33 2r5vA1 VAL 250 H -0.36 0.05 -0.16 -0.55 8.24 7.23 2r5vA1 VAL 250 HA -0.24 0.15 0.44 -0.75 4.13 3.72 2r5vA1 VAL 250 HB -0.43 -0.04 0.02 -0.04 2.12 1.63 2r5vA1 VAL 250 HG13 -0.16 0.03 -0.18 -0.04 0.97 0.62 2r5vA1 VAL 250 HG23 -0.73 -0.00 -0.12 -0.04 0.95 0.06 2r5vA1 ARG 251 H -0.07 0.07 -0.23 -0.55 8.46 7.67 2r5vA1 ARG 251 HA -0.05 0.08 0.48 -0.75 4.34 4.09 2r5vA1 ARG 251 HB2 -0.02 -0.03 0.06 -0.04 1.90 1.87 2r5vA1 ARG 251 HB3 -0.01 0.03 0.08 -0.04 1.80 1.86 2r5vA1 ARG 251 HG2 -0.01 0.13 -0.17 -0.04 1.67 1.58 2r5vA1 ARG 251 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.63 2r5vA1 ARG 251 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.11 2r5vA1 ARG 251 HD3 -0.00 0.13 -0.01 -0.04 3.22 3.30 2r5vA1 ALA 252 H -0.04 0.26 -0.29 -0.55 8.40 7.79 2r5vA1 ALA 252 HA 0.02 0.09 0.46 -0.75 4.34 4.15 2r5vA1 ALA 252 HB3 0.05 0.00 0.04 -0.04 1.41 1.46 2r5vA1 VAL 253 H -0.15 0.53 -0.08 -0.55 8.24 7.99 2r5vA1 VAL 253 HA -0.44 0.03 0.45 -0.75 4.13 3.41 2r5vA1 VAL 253 HB -0.30 0.01 0.18 -0.04 2.12 1.97 2r5vA1 VAL 253 HG13 -0.54 0.05 -0.06 -0.04 0.97 0.39 2r5vA1 VAL 253 HG23 -0.80 0.01 -0.02 -0.04 0.95 0.10 2r5vA1 LYS 254 H -0.10 0.39 -0.18 -0.55 8.42 7.97 2r5vA1 LYS 254 HA -0.03 0.05 0.43 -0.75 4.32 4.01 2r5vA1 LYS 254 HB2 -0.04 0.06 0.15 -0.04 1.87 2.00 2r5vA1 LYS 254 HB3 -0.03 -0.02 -0.00 -0.04 1.79 1.70 2r5vA1 LYS 254 HG2 -0.06 0.01 0.01 -0.04 1.46 1.38 2r5vA1 LYS 254 HG3 -0.09 0.13 0.05 -0.04 1.46 1.51 2r5vA1 LYS 254 HD2 -0.05 -0.04 -0.04 -0.04 1.69 1.51 2r5vA1 LYS 254 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 2r5vA1 LYS 254 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.86 2r5vA1 LYS 254 HE3 -0.09 0.03 -0.06 -0.04 2.99 2.83 2r5vA1 ALA 255 H -0.01 0.55 -0.08 -0.55 8.40 8.31 2r5vA1 ALA 255 HA 0.00 -0.01 0.41 -0.75 4.34 3.99 2r5vA1 ALA 255 HB3 0.01 -0.00 0.01 -0.04 1.41 1.38 2r5vA1 LEU 256 H 0.07 0.60 -0.09 -0.55 8.37 8.41 2r5vA1 LEU 256 HA -0.02 0.18 0.60 -0.75 4.35 4.35 2r5vA1 LEU 256 HB2 0.38 0.07 0.09 -0.04 1.64 2.13 2r5vA1 LEU 256 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.54 2r5vA1 LEU 256 HG 0.08 -0.07 0.05 -0.04 1.64 1.65 2r5vA1 LEU 256 HD13 0.29 -0.04 -0.11 -0.04 0.93 1.03 2r5vA1 LEU 256 HD23 -0.16 0.03 0.04 -0.04 0.89 0.76 2r5vA1 SER 257 H 0.19 0.62 -0.06 -0.55 8.46 8.66 2r5vA1 SER 257 HA 0.12 0.24 0.60 -0.75 4.49 4.70 2r5vA1 SER 257 HB2 0.07 0.10 0.20 -0.04 3.95 4.27 2r5vA1 SER 257 HB3 0.07 -0.09 -0.01 -0.04 3.93 3.86 2r5vA1 GLU 258 H 0.02 0.41 -0.15 -0.55 8.60 8.34 2r5vA1 GLU 258 HA 0.01 0.02 0.52 -0.75 4.29 4.08 2r5vA1 GLU 258 HB2 0.00 0.18 0.11 -0.04 2.09 2.34 2r5vA1 GLU 258 HB3 0.00 -0.06 0.00 -0.04 1.99 1.90 2r5vA1 GLU 258 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 2r5vA1 GLU 258 HG3 0.01 0.12 0.09 -0.04 2.34 2.51 2r5vA1 ARG 259 H -0.02 0.29 -0.28 -0.55 8.46 7.91 2r5vA1 ARG 259 HA -0.02 0.06 0.75 -0.75 4.34 4.38 2r5vA1 ARG 259 HB2 -0.08 0.15 0.27 -0.04 1.90 2.19 2r5vA1 ARG 259 HB3 -0.04 0.08 0.29 -0.04 1.80 2.09 2r5vA1 ARG 259 HG2 -0.01 -0.09 0.05 -0.04 1.67 1.59 2r5vA1 ARG 259 HG3 -0.01 0.07 0.11 -0.04 1.67 1.79 2r5vA1 ARG 259 HD2 -0.00 -0.11 -0.01 -0.04 3.22 3.06 2r5vA1 ARG 259 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 2r5vA1 GLY 260 H -0.03 0.36 -0.49 -0.55 8.43 7.72 2r5vA1 GLY 260 HA2 -0.04 -0.02 0.24 -0.51 4.01 3.68 2r5vA1 GLY 260 HA3 -0.05 0.11 0.74 -0.51 4.01 4.30 2r5vA1 VAL 261 H -0.13 0.49 0.01 -0.55 8.24 8.06 2r5vA1 VAL 261 HA -0.22 0.02 0.49 -0.75 4.13 3.67 2r5vA1 VAL 261 HB -0.30 -0.02 -0.20 -0.04 2.12 1.56 2r5vA1 VAL 261 HG13 -0.71 -0.03 -0.27 -0.04 0.97 -0.09 2r5vA1 VAL 261 HG23 -0.66 0.02 -0.09 -0.04 0.95 0.18 2r5vA1 GLU 262 H -0.17 0.16 0.20 -0.55 8.60 8.23 2r5vA1 GLU 262 HA -0.04 0.14 0.76 -0.75 4.29 4.40 2r5vA1 GLU 262 HB2 -0.05 0.07 0.04 -0.04 2.09 2.12 2r5vA1 GLU 262 HB3 -0.06 -0.05 0.12 -0.04 1.99 1.96 2r5vA1 PHE 263 H 0.17 0.19 0.16 -0.55 8.34 8.31 2r5vA1 PHE 263 HA 0.05 0.04 0.81 -0.75 4.62 4.77 2r5vA1 PHE 263 HB2 0.01 0.02 0.07 -0.04 3.15 3.20 2r5vA1 PHE 263 HB3 0.03 0.10 0.07 -0.04 3.06 3.22 2r5vA1 PHE 263 HD2 0.05 0.06 -0.18 -0.04 7.28 7.17 2r5vA1 PHE 263 HE2 0.08 -0.03 -0.15 -0.04 7.38 7.23 2r5vA1 PHE 263 HZ 0.06 -0.02 -0.16 -0.04 7.32 7.17 2r5vA1 LEU 264 H 0.18 0.62 0.24 -0.55 8.37 8.86 2r5vA1 LEU 264 HA 0.02 0.06 0.47 -0.75 4.35 4.15 2r5vA1 LEU 264 HB2 0.01 -0.06 0.04 -0.04 1.64 1.59 2r5vA1 LEU 264 HB3 -0.03 0.05 0.01 -0.04 1.64 1.63 2r5vA1 LEU 264 HG -0.01 0.05 -0.39 -0.04 1.64 1.25 2r5vA1 LEU 264 HD13 -0.10 0.00 -0.27 -0.04 0.93 0.53 2r5vA1 LEU 264 HD23 -0.08 0.00 -0.11 -0.04 0.89 0.66 2r5vA1 LYS 265 H -0.00 0.11 0.17 -0.55 8.42 8.15 2r5vA1 LYS 265 HA 0.02 0.19 0.87 -0.75 4.32 4.64 2r5vA1 THR 266 H 0.04 0.25 0.16 -0.55 8.28 8.17 2r5vA1 THR 266 HA -0.05 0.16 0.80 -0.75 4.39 4.54 2r5vA1 THR 266 HB 0.01 0.06 0.10 -0.04 4.32 4.45 2r5vA1 THR 266 HG23 -0.37 -0.03 -0.13 -0.04 1.22 0.64 2r5vA1 PRO 267 HA 0.07 0.10 0.34 -0.51 4.44 4.45 2r5vA1 PRO 267 HB2 0.06 -0.12 0.03 -0.04 2.28 2.21 2r5vA1 PRO 267 HB3 0.04 0.11 0.10 -0.04 2.02 2.23 2r5vA1 PRO 267 HG2 0.04 -0.05 0.07 -0.04 2.03 2.04 2r5vA1 PRO 267 HG3 0.02 0.11 0.06 -0.04 2.03 2.18 2r5vA1 PRO 267 HD2 -0.04 0.09 0.19 -0.04 3.68 3.88 2r5vA1 PRO 267 HD3 -0.01 0.29 0.12 -0.04 3.65 4.01 2r5vA1 GLY 268 H 0.09 0.18 0.18 -0.55 8.43 8.34 2r5vA1 GLY 268 HA2 0.27 0.11 0.40 -0.51 4.01 4.28 2r5vA1 GLY 268 HA3 0.11 0.09 0.34 -0.51 4.01 4.04 2r5vA1 ALA 269 H 0.08 0.12 -0.12 -0.55 8.40 7.93 2r5vA1 ALA 269 HA 0.05 0.05 0.47 -0.75 4.34 4.16 2r5vA1 ALA 269 HB3 0.04 0.03 0.02 -0.04 1.41 1.47 2r5vA1 TYR 270 H 0.14 0.43 -0.30 -0.55 8.29 8.01 2r5vA1 TYR 270 HA -0.10 0.03 0.43 -0.75 4.56 4.16 2r5vA1 TYR 270 HB2 -0.13 -0.04 0.05 -0.04 3.06 2.89 2r5vA1 TYR 270 HB3 -0.23 0.24 0.04 -0.04 2.98 2.98 2r5vA1 TYR 270 HD2 -0.96 0.01 -0.16 -0.04 7.15 6.00 2r5vA1 TYR 270 HE2 -0.34 0.01 -0.05 -0.04 6.85 6.43 2r5vA1 TYR 271 H 0.22 0.25 -0.08 -0.55 8.29 8.14 2r5vA1 TYR 271 HA -0.05 0.03 0.54 -0.75 4.56 4.33 2r5vA1 TYR 271 HB2 0.06 0.07 0.11 -0.04 3.06 3.26 2r5vA1 TYR 271 HB3 0.05 -0.05 0.12 -0.04 2.98 3.06 2r5vA1 TYR 271 HD2 0.13 -0.03 -0.00 -0.04 7.15 7.20 2r5vA1 TYR 271 HE2 0.10 0.13 -0.11 -0.04 6.85 6.92 2r5vA1 ASP 272 H 0.06 0.38 -0.32 -0.55 8.40 7.98 2r5vA1 ASP 272 HA 0.03 0.05 0.61 -0.75 4.63 4.56 2r5vA1 ASP 272 HB2 0.02 0.09 0.19 -0.04 2.71 2.97 2r5vA1 ASP 272 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 2r5vA1 LEU 273 H -0.06 0.55 0.05 -0.55 8.37 8.37 2r5vA1 LEU 273 HA -0.06 0.02 0.39 -0.75 4.35 3.94 2r5vA1 LEU 273 HB2 -0.15 0.15 0.18 -0.04 1.64 1.77 2r5vA1 LEU 273 HB3 -0.13 -0.05 0.07 -0.04 1.64 1.49 2r5vA1 LEU 273 HG -0.03 -0.01 0.07 -0.04 1.64 1.62 2r5vA1 LEU 273 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2r5vA1 LEU 273 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 2r5vA1 LEU 274 H -0.13 0.24 -0.84 -0.55 8.37 7.10 2r5vA1 LEU 274 HA -0.24 0.06 0.07 -0.75 4.35 3.48 2r5vA1 LEU 274 HB2 -0.49 0.14 0.10 -0.04 1.64 1.35 2r5vA1 LEU 274 HB3 -0.09 0.10 0.15 -0.04 1.64 1.76 2r5vA1 LEU 274 HG -0.15 -0.03 0.00 -0.04 1.64 1.42 2r5vA1 LEU 274 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 2r5vA1 LEU 274 HD23 0.04 -0.00 -0.21 -0.04 0.89 0.67 2r5vA1 GLY 275 H -0.03 0.26 0.07 -0.55 8.43 8.19 2r5vA1 GLY 275 HA2 -0.01 0.16 0.47 -0.51 4.01 4.12 2r5vA1 GLY 275 HA3 -0.00 0.02 0.36 -0.51 4.01 3.87 2r5vA1 GLU 276 H -0.04 0.15 -0.41 -0.55 8.60 7.75 2r5vA1 GLU 276 HA -0.02 0.11 0.63 -0.75 4.29 4.25 2r5vA1 ARG 277 H -0.06 0.56 -0.13 -0.55 8.46 8.29 2r5vA1 ARG 277 HA -0.03 0.09 0.72 -0.75 4.34 4.36 2r5vA1 ARG 277 HB2 -0.08 0.03 0.07 -0.04 1.90 1.88 2r5vA1 ARG 277 HB3 -0.09 0.09 0.19 -0.04 1.80 1.95 2r5vA1 ARG 277 HG2 -0.04 -0.05 -0.07 -0.04 1.67 1.46 2r5vA1 ARG 277 HG3 -0.03 -0.02 0.07 -0.04 1.67 1.64 2r5vA1 ARG 277 HD2 -0.03 -0.14 0.02 -0.04 3.22 3.02 2r5vA1 ARG 277 HD3 -0.06 0.01 0.01 -0.04 3.22 3.13 2r5vA1 ILE 278 H -0.03 0.51 0.14 -0.55 8.25 8.32 2r5vA1 ILE 278 HA -0.01 0.12 0.73 -0.75 4.18 4.26 2r5vA1 ILE 278 HB -0.03 0.01 -0.33 -0.04 1.89 1.50 2r5vA1 ILE 278 HG12 -0.03 -0.08 -0.27 -0.04 1.49 1.08 2r5vA1 ILE 278 HG13 0.01 -0.05 -0.42 -0.04 1.21 0.71 2r5vA1 ILE 278 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.75 2r5vA1 ILE 278 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 2r5vA1 THR 279 H 0.00 0.20 0.06 -0.55 8.28 7.99 2r5vA1 THR 279 HA 0.02 0.15 1.00 -0.75 4.39 4.81 2r5vA1 THR 279 HB 0.01 0.04 0.11 -0.04 4.32 4.44 2r5vA1 THR 279 HG23 0.00 0.02 -0.06 -0.04 1.22 1.15 2r5vA1 LEU 280 H 0.05 0.13 0.03 -0.55 8.37 8.03 2r5vA1 LEU 280 HA 0.12 -0.02 0.26 -0.75 4.35 3.95 2r5vA1 LEU 280 HB2 0.08 0.03 0.05 -0.04 1.64 1.76 2r5vA1 LEU 280 HB3 0.14 -0.08 0.01 -0.04 1.64 1.67 2r5vA1 LEU 280 HG 0.10 0.05 -0.03 -0.04 1.64 1.73 2r5vA1 LEU 280 HD13 0.12 0.00 -0.20 -0.04 0.93 0.82 2r5vA1 LEU 280 HD23 0.30 -0.01 -0.09 -0.04 0.89 1.05 2r5vA1 GLN 281 H 0.17 -0.11 0.22 -0.55 8.47 8.20 2r5vA1 GLN 281 HA 0.03 0.26 0.88 -0.75 4.36 4.78 2r5vA1 GLN 281 HB2 0.05 0.01 0.01 -0.04 2.15 2.18 2r5vA1 GLN 281 HB3 0.06 -0.02 -0.03 -0.04 2.02 1.99 2r5vA1 GLN 281 HG2 0.01 -0.00 0.02 -0.04 2.40 2.40 2r5vA1 GLN 281 HG3 0.01 0.01 0.11 -0.04 2.39 2.48 2r5vA1 GLN 281 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 2r5vA1 GLN 281 HE22 0.02 -0.08 -0.04 -0.04 7.69 7.55 2r5vA1 THR 282 H 0.10 -0.16 0.18 -0.55 8.28 7.85 2r5vA1 THR 282 HA -0.10 0.42 1.08 -0.75 4.39 5.03 2r5vA1 THR 282 HB -0.23 0.05 0.17 -0.04 4.32 4.27 2r5vA1 THR 282 HG23 0.01 0.03 -0.13 -0.04 1.22 1.08 2r5vA1 HIS 283 H -0.07 -0.04 0.11 -0.55 8.41 7.86 2r5vA1 HIS 283 HA -0.11 0.29 1.00 -0.75 4.63 5.05 2r5vA1 HIS 283 HB2 -0.27 -0.01 -0.04 -0.04 3.26 2.89 2r5vA1 HIS 283 HB3 -0.16 0.00 0.05 -0.04 3.20 3.05 2r5vA1 HIS 283 HD2 -1.89 0.03 -0.09 -0.04 6.97 4.97 2r5vA1 HIS 283 HE1 -0.16 0.02 -0.02 -0.04 7.75 7.54 2r5vA1 SER 284 H 0.05 0.12 0.14 -0.55 8.46 8.21 2r5vA1 SER 284 HA 0.03 0.25 0.76 -0.75 4.49 4.78 2r5vA1 SER 284 HB2 0.01 0.11 0.14 -0.04 3.95 4.17 2r5vA1 SER 284 HB3 0.01 0.13 0.12 -0.04 3.93 4.15 2r5vA1 LEU 285 H 0.04 0.25 0.16 -0.55 8.37 8.27 2r5vA1 LEU 285 HA 0.10 0.10 0.46 -0.75 4.35 4.26 2r5vA1 LEU 285 HB2 0.07 0.04 0.16 -0.04 1.64 1.86 2r5vA1 LEU 285 HB3 0.04 0.01 0.13 -0.04 1.64 1.78 2r5vA1 LEU 285 HG 0.07 0.04 0.10 -0.04 1.64 1.81 2r5vA1 LEU 285 HD13 0.05 0.02 -0.07 -0.04 0.93 0.89 2r5vA1 LEU 285 HD23 0.23 0.01 0.13 -0.04 0.89 1.23 2r5vA1 ASP 286 H -0.00 0.01 -0.30 -0.55 8.40 7.55 2r5vA1 ASP 286 HA -0.06 0.15 0.38 -0.75 4.63 4.36 2r5vA1 ASP 286 HB2 -0.02 -0.09 0.09 -0.04 2.71 2.65 2r5vA1 ASP 286 HB3 -0.04 0.10 -0.07 -0.04 2.70 2.65 2r5vA1 ASP 287 H -0.04 0.01 -0.08 -0.55 8.40 7.74 2r5vA1 ASP 287 HA -0.09 0.11 0.41 -0.75 4.63 4.30 2r5vA1 ASP 287 HB2 -0.07 0.12 0.12 -0.04 2.71 2.84 2r5vA1 ASP 287 HB3 -0.16 0.01 -0.02 -0.04 2.70 2.49 2r5vA1 LEU 288 H -0.06 0.33 -0.35 -0.55 8.37 7.75 2r5vA1 LEU 288 HA -0.08 -0.03 0.33 -0.75 4.35 3.82 2r5vA1 LEU 288 HB2 0.16 0.08 0.03 -0.04 1.64 1.87 2r5vA1 LEU 288 HB3 0.31 0.24 -0.04 -0.04 1.64 2.12 2r5vA1 LEU 288 HG 0.07 0.21 -0.08 -0.04 1.64 1.80 2r5vA1 LEU 288 HD13 0.30 -0.00 -0.15 -0.04 0.93 1.04 2r5vA1 LEU 288 HD23 -0.12 -0.05 -0.17 -0.04 0.89 0.52 2r5vA1 ARG 289 H -0.27 0.40 -0.12 -0.55 8.46 7.92 2r5vA1 ARG 289 HA -1.46 0.04 0.46 -0.75 4.34 2.62 2r5vA1 ARG 289 HB2 -0.32 0.18 0.25 -0.04 1.90 1.97 2r5vA1 ARG 289 HB3 -0.23 0.12 0.20 -0.04 1.80 1.85 2r5vA1 ARG 289 HG2 -0.22 0.01 -0.02 -0.04 1.67 1.40 2r5vA1 ARG 289 HG3 -0.32 -0.06 0.08 -0.04 1.67 1.33 2r5vA1 ARG 289 HD2 -0.09 -0.01 0.02 -0.04 3.22 3.10 2r5vA1 ARG 289 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.10 2r5vA1 ALA 290 H -0.19 0.42 -0.19 -0.55 8.40 7.90 2r5vA1 ALA 290 HA -0.11 0.05 0.39 -0.75 4.34 3.91 2r5vA1 ALA 290 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 2r5vA1 THR 291 H -0.16 0.20 -0.33 -0.55 8.28 7.44 2r5vA1 THR 291 HA -0.11 0.24 0.86 -0.75 4.39 4.62 2r5vA1 THR 291 HB -0.21 -0.04 0.13 -0.04 4.32 4.17 2r5vA1 THR 291 HG23 -0.14 0.01 -0.07 -0.04 1.22 0.98 2r5vA1 ASN 292 H -0.13 0.25 -0.18 -0.55 8.53 7.93 2r5vA1 ASN 292 HA 0.09 0.04 0.33 -0.75 4.76 4.47 2r5vA1 ASN 292 HB2 -0.00 0.22 0.14 -0.04 2.88 3.20 2r5vA1 ASN 292 HB3 0.02 -0.09 0.27 -0.04 2.79 2.96 2r5vA1 ASN 292 HD21 -0.00 -0.04 -0.08 -0.04 7.03 6.87 2r5vA1 ASN 292 HD22 -0.01 0.06 -0.38 -0.04 7.74 7.37 2r5vA1 VAL 293 H -0.02 0.06 -0.34 -0.55 8.24 7.38 2r5vA1 VAL 293 HA -0.01 0.14 0.54 -0.75 4.13 4.04 2r5vA1 VAL 293 HB -0.03 -0.09 -0.02 -0.04 2.12 1.93 2r5vA1 VAL 293 HG13 0.11 -0.03 -0.25 -0.04 0.97 0.76 2r5vA1 VAL 293 HG23 -0.14 -0.00 -0.23 -0.04 0.95 0.54 2r5vA1 LEU 294 H 0.02 0.55 0.30 -0.55 8.37 8.70 2r5vA1 LEU 294 HA 0.06 0.12 0.73 -0.75 4.35 4.51 2r5vA1 LEU 294 HB2 -0.09 -0.01 0.13 -0.04 1.64 1.63 2r5vA1 LEU 294 HB3 -0.09 -0.07 0.01 -0.04 1.64 1.46 2r5vA1 LEU 294 HG -0.18 0.15 0.01 -0.04 1.64 1.58 2r5vA1 LEU 294 HD13 -0.31 -0.01 -0.14 -0.04 0.93 0.42 2r5vA1 LEU 294 HD23 -0.80 0.02 -0.17 -0.04 0.89 -0.11 2r5vA1 ALA 295 H 0.27 0.21 0.13 -0.55 8.40 8.47 2r5vA1 ALA 295 HA -0.04 0.33 1.11 -0.75 4.34 4.99 2r5vA1 ALA 295 HB3 0.23 -0.00 -0.02 -0.04 1.41 1.57 2r5vA1 ASP 296 H -0.26 0.59 0.37 -0.55 8.40 8.55 2r5vA1 ASP 296 HA -0.05 0.16 0.59 -0.75 4.63 4.58 2r5vA1 ASP 296 HB2 -0.01 -0.00 -0.28 -0.04 2.71 2.37 2r5vA1 ASP 296 HB3 -0.06 0.04 -0.06 -0.04 2.70 2.58 2r5vA1 GLU 297 H -0.05 0.20 0.22 -0.55 8.60 8.42 2r5vA1 GLU 297 HA -0.13 0.21 0.97 -0.75 4.29 4.58 2r5vA1 GLU 297 HB2 -0.05 -0.09 -0.23 -0.04 2.09 1.68 2r5vA1 GLU 297 HB3 -0.03 0.04 -0.16 -0.04 1.99 1.80 2r5vA1 GLU 297 HG2 -0.06 0.16 -0.04 -0.04 2.34 2.37 2r5vA1 GLU 297 HG3 -0.09 -0.04 -0.14 -0.04 2.34 2.03 2r5vA1 ASP 298 H -0.10 0.67 0.35 -0.55 8.40 8.77 2r5vA1 ASP 298 HA 0.00 0.19 0.74 -0.75 4.63 4.81 2r5vA1 ASP 298 HB2 -0.17 0.07 -0.06 -0.04 2.71 2.51 2r5vA1 ASP 298 HB3 -0.25 -0.25 -0.02 -0.04 2.70 2.14 2r5vA1 HIS 299 H 0.14 0.17 0.19 -0.55 8.41 8.37 2r5vA1 HIS 299 HA -0.00 0.10 0.46 -0.75 4.63 4.43 2r5vA1 HIS 299 HB2 0.00 0.07 0.10 -0.04 3.26 3.39 2r5vA1 HIS 299 HB3 0.01 0.00 0.17 -0.04 3.20 3.34 2r5vA1 HIS 299 HD2 0.02 -0.04 0.12 -0.04 6.97 7.03 2r5vA1 HIS 299 HE1 -0.01 0.07 -0.02 -0.04 7.75 7.74 2r5vA1 GLY 300 H -0.59 -0.17 -0.41 -0.55 8.43 6.72 2r5vA1 GLY 300 HA2 -0.21 0.14 0.24 -0.51 4.01 3.68 2r5vA1 GLY 300 HA3 -0.44 0.08 0.20 -0.51 4.01 3.34 2r5vA1 GLY 301 H -0.16 0.20 -0.21 -0.55 8.43 7.73 2r5vA1 GLY 301 HA2 -0.07 0.06 0.28 -0.51 4.01 3.77 2r5vA1 GLY 301 HA3 -0.08 0.32 0.77 -0.51 4.01 4.50 2r5vA1 GLN 302 H -0.08 0.53 0.27 -0.55 8.47 8.65 2r5vA1 GLN 302 HA -0.20 0.24 1.19 -0.75 4.36 4.85 2r5vA1 GLN 302 HB2 -0.14 -0.05 0.10 -0.04 2.15 2.02 2r5vA1 GLN 302 HB3 -0.49 0.04 0.15 -0.04 2.02 1.68 2r5vA1 GLN 302 HG2 -0.11 0.06 -0.12 -0.04 2.40 2.19 2r5vA1 GLN 302 HG3 -0.06 0.00 -0.06 -0.04 2.39 2.24 2r5vA1 GLN 302 HE21 0.14 -0.34 0.15 -0.04 6.97 6.88 2r5vA1 GLN 302 HE22 0.14 0.02 0.06 -0.04 7.69 7.85 2r5vA1 LEU 303 H -0.47 0.65 0.31 -0.55 8.37 8.31 2r5vA1 LEU 303 HA -0.21 0.22 0.87 -0.75 4.35 4.48 2r5vA1 LEU 303 HB2 -0.20 -0.03 -0.31 -0.04 1.64 1.06 2r5vA1 LEU 303 HB3 -0.18 -0.14 -0.14 -0.04 1.64 1.14 2r5vA1 LEU 303 HG -0.07 -0.03 -0.30 -0.04 1.64 1.20 2r5vA1 LEU 303 HD13 -0.12 0.05 -0.06 -0.04 0.93 0.77 2r5vA1 LEU 303 HD23 -0.19 -0.01 -0.19 -0.04 0.89 0.47 2r5vA1 PHE 304 H 0.05 0.79 0.34 -0.55 8.34 8.97 2r5vA1 PHE 304 HA 0.04 0.44 1.08 -0.75 4.62 5.42 2r5vA1 PHE 304 HB2 0.08 -0.12 0.16 -0.04 3.15 3.23 2r5vA1 PHE 304 HB3 0.05 0.04 0.01 -0.04 3.06 3.11 2r5vA1 PHE 304 HD2 0.10 0.11 -0.12 -0.04 7.28 7.33 2r5vA1 PHE 304 HE2 0.05 0.03 -0.10 -0.04 7.38 7.33 2r5vA1 PHE 304 HZ 0.02 -0.20 0.02 -0.04 7.32 7.12 2r5vA1 GLN 305 H 0.09 0.47 0.26 -0.55 8.47 8.74 2r5vA1 GLN 305 HA 0.12 0.33 1.14 -0.75 4.36 5.19 2r5vA1 GLN 305 HB2 -0.02 -0.06 -0.09 -0.04 2.15 1.94 2r5vA1 GLN 305 HB3 0.04 0.05 -0.10 -0.04 2.02 1.97 2r5vA1 GLN 305 HG2 0.16 0.06 -0.18 -0.04 2.40 2.39 2r5vA1 GLN 305 HG3 0.06 -0.11 -0.52 -0.04 2.39 1.79 2r5vA1 GLN 305 HE21 0.22 -0.05 -0.21 -0.04 6.97 6.89 2r5vA1 GLN 305 HE22 0.31 0.05 -0.21 -0.04 7.69 7.80 2r5vA1 ILE 306 H 0.13 0.59 0.36 -0.55 8.25 8.79 2r5vA1 ILE 306 HA -0.06 0.08 0.60 -0.75 4.18 4.06 2r5vA1 ILE 306 HB -0.02 -0.03 -0.08 -0.04 1.89 1.72 2r5vA1 ILE 306 HG12 0.25 0.11 0.01 -0.04 1.49 1.82 2r5vA1 ILE 306 HG13 0.02 0.04 0.17 -0.04 1.21 1.40 2r5vA1 ILE 306 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2r5vA1 ILE 306 HD13 -0.15 -0.01 -0.15 -0.04 0.88 0.54 2r5vA1 PHE 307 H 0.07 0.19 0.18 -0.55 8.34 8.22 2r5vA1 PHE 307 HA 0.13 0.24 1.02 -0.75 4.62 5.25 2r5vA1 PHE 307 HB2 -0.15 -0.04 0.10 -0.04 3.15 3.02 2r5vA1 PHE 307 HB3 -0.27 0.23 -0.04 -0.04 3.06 2.94 2r5vA1 PHE 307 HD2 -0.25 0.07 -0.12 -0.04 7.28 6.94 2r5vA1 PHE 307 HE2 -0.69 -0.04 -0.23 -0.04 7.38 6.38 2r5vA1 PHE 307 HZ -0.38 -0.05 -0.18 -0.04 7.32 6.67 2r5vA1 THR 308 H 0.29 0.51 0.31 -0.55 8.28 8.83 2r5vA1 THR 308 HA -0.07 0.16 0.63 -0.75 4.39 4.36 2r5vA1 THR 308 HB 0.30 0.08 0.14 -0.04 4.32 4.80 2r5vA1 THR 308 HG23 0.33 0.04 -0.03 -0.04 1.22 1.52 2r5vA1 ALA 309 H -0.07 0.68 0.23 -0.55 8.40 8.69 2r5vA1 ALA 309 HA -0.11 0.05 0.63 -0.75 4.34 4.16 2r5vA1 ALA 309 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.30 2r5vA1 SER 310 H -0.04 0.14 0.09 -0.55 8.46 8.11 2r5vA1 SER 310 HA 0.16 0.04 0.54 -0.75 4.49 4.48 2r5vA1 SER 310 HB2 0.20 0.10 -0.19 -0.04 3.95 4.02 2r5vA1 SER 310 HB3 0.16 0.02 0.04 -0.04 3.93 4.11 2r5vA1 THR 311 H 0.17 0.14 0.18 -0.55 8.28 8.22 2r5vA1 THR 311 HA 0.14 0.28 0.87 -0.75 4.39 4.92 2r5vA1 THR 311 HB 0.05 -0.01 0.17 -0.04 4.32 4.48 2r5vA1 THR 311 HG23 0.04 0.05 -0.07 -0.04 1.22 1.20 2r5vA1 HIS 312 H 0.28 0.09 -0.11 -0.55 8.41 8.12 2r5vA1 HIS 312 HA 0.07 0.14 0.52 -0.75 4.63 4.60 2r5vA1 HIS 312 HB2 0.12 0.10 0.11 -0.04 3.26 3.56 2r5vA1 HIS 312 HB3 0.10 -0.18 0.09 -0.04 3.20 3.17 2r5vA1 HIS 312 HD2 0.15 -0.03 0.03 -0.04 6.97 7.07 2r5vA1 HIS 312 HE1 0.03 0.23 0.12 -0.04 7.75 8.08 2r5vA1 PRO 313 HA -0.15 0.12 0.34 -0.51 4.44 4.24 2r5vA1 PRO 313 HB2 -0.11 0.08 -0.02 -0.04 2.28 2.19 2r5vA1 PRO 313 HB3 -0.10 0.03 0.12 -0.04 2.02 2.03 2r5vA1 PRO 313 HG2 -0.28 0.01 0.14 -0.04 2.03 1.86 2r5vA1 PRO 313 HG3 -0.15 0.03 0.13 -0.04 2.03 2.00 2r5vA1 PRO 313 HD2 -1.17 0.05 0.27 -0.04 3.68 2.78 2r5vA1 PRO 313 HD3 -0.23 0.19 0.30 -0.04 3.65 3.87 2r5vA1 ARG 314 H 0.62 0.03 -0.22 -0.55 8.46 8.33 2r5vA1 ARG 314 HA -0.05 0.21 0.81 -0.75 4.34 4.55 2r5vA1 ARG 314 HB2 0.06 -0.10 -0.05 -0.04 1.90 1.77 2r5vA1 ARG 314 HB3 0.01 0.05 0.06 -0.04 1.80 1.88 2r5vA1 ARG 314 HG2 0.05 -0.01 -0.09 -0.04 1.67 1.58 2r5vA1 ARG 314 HG3 0.31 -0.12 -0.01 -0.04 1.67 1.80 2r5vA1 ARG 314 HD2 0.05 0.10 -0.05 -0.04 3.22 3.28 2r5vA1 ARG 314 HD3 0.00 0.12 0.02 -0.04 3.22 3.33 2r5vA1 HIS 315 H 0.05 0.37 -0.40 -0.55 8.41 7.89 2r5vA1 HIS 315 HA 0.12 -0.00 0.20 -0.75 4.63 4.20 2r5vA1 HIS 315 HB2 0.06 0.16 0.01 -0.04 3.26 3.45 2r5vA1 HIS 315 HB3 0.06 -0.07 0.15 -0.04 3.20 3.29 2r5vA1 HIS 315 HD2 0.04 -0.02 -0.12 -0.04 6.97 6.83 2r5vA1 HIS 315 HE1 0.04 -0.04 -0.09 -0.04 7.75 7.61 2r5vA1 THR 316 H -0.05 -0.08 -0.25 -0.55 8.28 7.36 2r5vA1 THR 316 HA 0.12 0.17 0.71 -0.75 4.39 4.62 2r5vA1 THR 316 HB -0.31 0.02 0.01 -0.04 4.32 4.00 2r5vA1 THR 316 HG23 -0.28 0.04 -0.19 -0.04 1.22 0.75 2r5vA1 ILE 317 H -0.12 0.02 0.12 -0.55 8.25 7.72 2r5vA1 ILE 317 HA -0.15 0.39 0.53 -0.75 4.18 4.20 2r5vA1 ILE 317 HB -0.01 0.06 0.14 -0.04 1.89 2.04 2r5vA1 ILE 317 HG12 -0.58 0.03 -0.08 -0.04 1.49 0.83 2r5vA1 ILE 317 HG13 -0.26 0.12 -0.19 -0.04 1.21 0.85 2r5vA1 ILE 317 HG23 0.16 -0.05 -0.06 -0.04 0.93 0.94 2r5vA1 ILE 317 HD13 0.16 -0.06 -0.08 -0.04 0.88 0.87 2r5vA1 PHE 318 H -0.77 0.53 0.44 -0.55 8.34 7.98 2r5vA1 PHE 318 HA -0.40 0.05 0.49 -0.75 4.62 4.01 2r5vA1 PHE 318 HB2 -0.16 0.02 -0.00 -0.04 3.15 2.97 2r5vA1 PHE 318 HB3 -0.13 0.04 -0.20 -0.04 3.06 2.74 2r5vA1 PHE 318 HD2 -0.32 0.16 -0.09 -0.04 7.28 6.99 2r5vA1 PHE 318 HE2 -1.60 -0.05 -0.10 -0.04 7.38 5.59 2r5vA1 PHE 318 HZ -0.53 -0.11 -0.14 -0.04 7.32 6.49 2r5vA1 PHE 319 H 0.23 0.18 0.18 -0.55 8.34 8.38 2r5vA1 PHE 319 HA 0.04 0.18 1.04 -0.75 4.62 5.13 2r5vA1 PHE 319 HB2 0.33 0.00 0.01 -0.04 3.15 3.45 2r5vA1 PHE 319 HB3 0.41 0.04 0.16 -0.04 3.06 3.64 2r5vA1 PHE 319 HD2 0.12 0.03 -0.01 -0.04 7.28 7.39 2r5vA1 PHE 319 HE2 0.16 -0.01 -0.13 -0.04 7.38 7.35 2r5vA1 PHE 319 HZ 0.34 -0.02 -0.16 -0.04 7.32 7.44 2r5vA1 GLU 320 H 0.31 0.47 0.42 -0.55 8.60 9.25 2r5vA1 GLU 320 HA 0.41 0.32 1.14 -0.75 4.29 5.40 2r5vA1 GLU 320 HB2 0.29 0.01 -0.15 -0.04 2.09 2.20 2r5vA1 GLU 320 HB3 0.14 -0.06 -0.08 -0.04 1.99 1.95 2r5vA1 GLU 320 HG2 0.21 -0.12 -0.52 -0.04 2.34 1.87 2r5vA1 GLU 320 HG3 0.29 0.14 -0.08 -0.04 2.34 2.65 2r5vA1 VAL 321 H 0.35 0.49 0.30 -0.55 8.24 8.83 2r5vA1 VAL 321 HA 0.31 0.27 0.99 -0.75 4.13 4.94 2r5vA1 VAL 321 HB 0.20 -0.02 0.08 -0.04 2.12 2.33 2r5vA1 VAL 321 HG13 0.14 -0.01 -0.14 -0.04 0.97 0.92 2r5vA1 VAL 321 HG23 0.45 0.02 -0.12 -0.04 0.95 1.25 2r5vA1 ILE 322 H 0.18 0.71 0.24 -0.55 8.25 8.83 2r5vA1 ILE 322 HA 0.15 0.30 1.03 -0.75 4.18 4.91 2r5vA1 ILE 322 HB 0.21 -0.04 -0.20 -0.04 1.89 1.82 2r5vA1 ILE 322 HG12 0.08 -0.03 -0.45 -0.04 1.49 1.06 2r5vA1 ILE 322 HG13 0.10 0.03 -0.17 -0.04 1.21 1.14 2r5vA1 ILE 322 HG23 0.15 -0.01 -0.27 -0.04 0.93 0.76 2r5vA1 ILE 322 HD13 0.13 -0.01 -0.23 -0.04 0.88 0.73 2r5vA1 GLU 323 H 0.19 0.76 0.35 -0.55 8.60 9.35 2r5vA1 GLU 323 HA 0.12 0.30 0.93 -0.75 4.29 4.89 2r5vA1 GLU 323 HB2 0.15 -0.13 -0.08 -0.04 2.09 1.99 2r5vA1 GLU 323 HB3 0.32 -0.11 0.15 -0.04 1.99 2.31 2r5vA1 GLU 323 HG2 0.18 0.11 -0.32 -0.04 2.34 2.27 2r5vA1 GLU 323 HG3 0.11 0.15 -0.31 -0.04 2.34 2.25 2r5vA1 ARG 324 H 0.06 0.28 0.13 -0.55 8.46 8.38 2r5vA1 ARG 324 HA -0.02 0.11 0.86 -0.75 4.34 4.53 2r5vA1 ARG 324 HB2 -0.01 0.00 0.10 -0.04 1.90 1.95 2r5vA1 ARG 324 HB3 -0.06 0.07 -0.05 -0.04 1.80 1.72 2r5vA1 ARG 324 HG2 -0.12 -0.02 -0.16 -0.04 1.67 1.33 2r5vA1 ARG 324 HG3 -0.02 -0.12 -0.24 -0.04 1.67 1.24 2r5vA1 ARG 324 HD2 -0.04 -0.04 -0.08 -0.04 3.22 3.01 2r5vA1 ARG 324 HD3 -0.11 0.24 -0.08 -0.04 3.22 3.23 2r5vA1 GLN 325 H -0.03 0.95 0.20 -0.55 8.47 9.05 2r5vA1 GLN 325 HA 0.02 0.25 0.86 -0.75 4.36 4.74 2r5vA1 GLN 325 HB2 0.11 -0.11 0.19 -0.04 2.15 2.29 2r5vA1 GLN 325 HB3 0.05 0.05 0.18 -0.04 2.02 2.26 2r5vA1 GLN 325 HG2 0.23 -0.06 -0.34 -0.04 2.40 2.20 2r5vA1 GLN 325 HG3 0.18 -0.09 -0.04 -0.04 2.39 2.40 2r5vA1 GLN 325 HE21 0.01 0.07 0.08 -0.04 6.97 7.09 2r5vA1 GLN 325 HE22 0.05 -0.10 -0.05 -0.04 7.69 7.55 2r5vA1 GLY 326 H -0.03 0.25 -0.29 -0.55 8.43 7.81 2r5vA1 GLY 326 HA2 -0.06 0.05 0.22 -0.51 4.01 3.71 2r5vA1 GLY 326 HA3 -0.06 0.29 0.48 -0.51 4.01 4.21 2r5vA1 ALA 327 H -0.11 0.09 -0.73 -0.55 8.40 7.11 2r5vA1 ALA 327 HA -0.21 -0.16 0.15 -0.75 4.34 3.36 2r5vA1 ALA 327 HB3 -0.19 0.01 -0.39 -0.04 1.41 0.80 2r5vA1 GLY 328 H -0.26 -0.11 0.12 -0.55 8.43 7.64 2r5vA1 GLY 328 HA2 -0.13 0.24 0.71 -0.51 4.01 4.31 2r5vA1 GLY 328 HA3 -0.11 0.01 0.29 -0.51 4.01 3.70 2r5vA1 THR 329 H -0.24 -0.12 -0.12 -0.55 8.28 7.24 2r5vA1 THR 329 HA -0.46 0.27 0.71 -0.75 4.39 4.17 2r5vA1 THR 329 HB -0.16 -0.05 0.10 -0.04 4.32 4.16 2r5vA1 THR 329 HG23 0.11 0.05 -0.12 -0.04 1.22 1.21 2r5vA1 PHE 330 H -0.61 0.16 0.08 -0.55 8.34 7.41 2r5vA1 PHE 330 HA -0.28 0.18 0.57 -0.75 4.62 4.33 2r5vA1 PHE 330 HB2 -1.54 -0.00 -0.13 -0.04 3.15 1.43 2r5vA1 PHE 330 HB3 -0.41 -0.08 -0.04 -0.04 3.06 2.49 2r5vA1 PHE 330 HD2 -0.44 -0.05 -0.21 -0.04 7.28 6.55 2r5vA1 PHE 330 HE2 -0.35 0.02 -0.24 -0.04 7.38 6.77 2r5vA1 PHE 330 HZ -0.56 0.05 -0.26 -0.04 7.32 6.51 2r5vA1 GLY 331 H 0.05 0.23 0.04 -0.55 8.43 8.21 2r5vA1 GLY 331 HA2 0.20 0.19 0.68 -0.51 4.01 4.58 2r5vA1 GLY 331 HA3 0.05 0.04 0.34 -0.51 4.01 3.94 2r5vA1 SER 332 H 0.20 0.29 0.15 -0.55 8.46 8.55 2r5vA1 SER 332 HA 0.16 0.07 0.33 -0.75 4.49 4.30 2r5vA1 SER 332 HB2 0.08 0.00 0.14 -0.04 3.95 4.13 2r5vA1 SER 332 HB3 0.07 0.08 -0.05 -0.04 3.93 3.99 2r5vA1 SER 333 H 0.06 0.07 -0.25 -0.55 8.46 7.80 2r5vA1 SER 333 HA 0.05 0.16 0.54 -0.75 4.49 4.49 2r5vA1 SER 333 HB2 0.03 0.08 0.08 -0.04 3.95 4.10 2r5vA1 SER 333 HB3 0.03 -0.07 0.13 -0.04 3.93 3.98 2r5vA1 ASN 334 H 0.04 0.05 -0.11 -0.55 8.53 7.96 2r5vA1 ASN 334 HA -0.02 0.10 0.45 -0.75 4.76 4.54 2r5vA1 ASN 334 HB2 0.01 -0.03 0.02 -0.04 2.88 2.84 2r5vA1 ASN 334 HB3 -0.02 0.03 -0.13 -0.04 2.79 2.62 2r5vA1 ASN 334 HD21 -0.03 0.23 -0.30 -0.04 7.03 6.88 2r5vA1 ASN 334 HD22 -0.02 -0.03 -0.25 -0.04 7.74 7.40 2r5vA1 ILE 335 H 0.07 0.43 -0.28 -0.55 8.25 7.91 2r5vA1 ILE 335 HA 0.06 0.04 0.08 -0.75 4.18 3.60 2r5vA1 ILE 335 HB 0.13 0.06 -0.07 -0.04 1.89 1.97 2r5vA1 ILE 335 HG12 0.08 0.01 -0.16 -0.04 1.49 1.38 2r5vA1 ILE 335 HG13 0.11 0.14 -0.10 -0.04 1.21 1.32 2r5vA1 ILE 335 HG23 0.22 0.00 -0.25 -0.04 0.93 0.86 2r5vA1 ILE 335 HD13 0.18 -0.01 -0.25 -0.04 0.88 0.75 2r5vA1 LYS 336 H 0.07 0.44 -0.22 -0.55 8.42 8.16 2r5vA1 LYS 336 HA 0.09 0.04 0.53 -0.75 4.32 4.22 2r5vA1 LYS 336 HB2 0.05 0.04 0.22 -0.04 1.87 2.13 2r5vA1 LYS 336 HB3 0.05 0.05 0.23 -0.04 1.79 2.08 2r5vA1 LYS 336 HG2 0.04 -0.05 -0.07 -0.04 1.46 1.33 2r5vA1 LYS 336 HG3 0.04 0.13 0.18 -0.04 1.46 1.76 2r5vA1 LYS 336 HD2 0.03 -0.02 0.10 -0.04 1.69 1.76 2r5vA1 LYS 336 HD3 0.03 -0.02 0.05 -0.04 1.68 1.71 2r5vA1 LYS 336 HE2 0.02 -0.01 0.02 -0.04 2.99 2.99 2r5vA1 LYS 336 HE3 0.03 -0.05 0.04 -0.04 2.99 2.96 2r5vA1 ALA 337 H -0.00 0.53 -0.17 -0.55 8.40 8.21 2r5vA1 ALA 337 HA -0.07 0.01 0.32 -0.75 4.34 3.85 2r5vA1 ALA 337 HB3 -0.17 0.02 0.08 -0.04 1.41 1.30 2r5vA1 LEU 338 H -0.19 0.39 -0.30 -0.55 8.37 7.73 2r5vA1 LEU 338 HA -0.57 0.07 0.43 -0.75 4.35 3.53 2r5vA1 LEU 338 HB2 -0.52 0.04 0.07 -0.04 1.64 1.18 2r5vA1 LEU 338 HB3 -1.79 -0.02 -0.07 -0.04 1.64 -0.29 2r5vA1 LEU 338 HG -0.40 0.13 -0.04 -0.04 1.64 1.28 2r5vA1 LEU 338 HD13 -0.29 -0.04 -0.29 -0.04 0.93 0.27 2r5vA1 LEU 338 HD23 -1.04 0.01 -0.17 -0.04 0.89 -0.35 2r5vA1 TYR 339 H -0.02 0.47 -0.13 -0.55 8.29 8.06 2r5vA1 TYR 339 HA 0.10 0.05 0.46 -0.75 4.56 4.43 2r5vA1 TYR 339 HB2 0.02 0.15 0.08 -0.04 3.06 3.27 2r5vA1 TYR 339 HB3 0.05 -0.08 0.02 -0.04 2.98 2.93 2r5vA1 TYR 339 HD2 0.12 0.15 -0.01 -0.04 7.15 7.36 2r5vA1 TYR 339 HE2 0.23 0.00 -0.13 -0.04 6.85 6.91 2r5vA1 GLU 340 H 0.00 0.40 -0.26 -0.55 8.60 8.21 2r5vA1 GLU 340 HA 0.03 0.02 0.78 -0.75 4.29 4.36 2r5vA1 GLU 340 HB2 -0.01 0.11 0.14 -0.04 2.09 2.29 2r5vA1 GLU 340 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 2r5vA1 GLU 340 HG2 0.02 -0.04 0.08 -0.04 2.34 2.35 2r5vA1 GLU 340 HG3 0.03 -0.04 0.04 -0.04 2.34 2.34 2r5vA1 ALA 341 H -0.12 0.68 -0.03 -0.55 8.40 8.39 2r5vA1 ALA 341 HA -0.06 0.10 0.65 -0.75 4.34 4.27 2r5vA1 ALA 341 HB3 -0.13 0.03 0.10 -0.04 1.41 1.36 2r5vA1 VAL 342 H -0.03 0.30 -0.34 -0.55 8.24 7.63 2r5vA1 VAL 342 HA -0.08 0.08 0.36 -0.75 4.13 3.73 2r5vA1 VAL 342 HB 0.13 0.04 0.14 -0.04 2.12 2.39 2r5vA1 VAL 342 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.86 2r5vA1 VAL 342 HG23 -0.06 0.06 -0.02 -0.04 0.95 0.89 2r5vA1 GLU 343 H 0.04 0.50 -0.10 -0.55 8.60 8.50 2r5vA1 GLU 343 HA 0.03 0.00 0.38 -0.75 4.29 3.95 2r5vA1 GLU 343 HB2 0.06 0.05 0.19 -0.04 2.09 2.35 2r5vA1 GLU 343 HB3 0.03 0.08 0.22 -0.04 1.99 2.27 2r5vA1 GLU 343 HG2 0.03 -0.05 -0.02 -0.04 2.34 2.26 2r5vA1 GLU 343 HG3 0.02 -0.00 -0.14 -0.04 2.34 2.18 2r5vA1 LEU 344 H -0.00 0.60 -0.13 -0.55 8.37 8.29 2r5vA1 LEU 344 HA -0.00 -0.08 0.49 -0.75 4.35 4.01 2r5vA1 LEU 344 HB2 -0.01 -0.02 0.15 -0.04 1.64 1.71 2r5vA1 LEU 344 HB3 -0.02 0.20 0.20 -0.04 1.64 1.98 2r5vA1 LEU 344 HG -0.01 0.04 -0.14 -0.04 1.64 1.49 2r5vA1 LEU 344 HD13 0.00 -0.05 0.06 -0.04 0.93 0.90 2r5vA1 LEU 344 HD23 -0.00 0.02 0.00 -0.04 0.89 0.87 2r5vA1 GLU 345 H -0.03 0.51 -0.18 -0.55 8.60 8.36 2r5vA1 GLU 345 HA -0.03 0.01 0.39 -0.75 4.29 3.91 2r5vA1 GLU 345 HB2 -0.05 0.01 0.18 -0.04 2.09 2.19 2r5vA1 GLU 345 HB3 -0.06 0.10 0.16 -0.04 1.99 2.14 2r5vA1 GLU 345 HG2 -0.06 0.01 0.08 -0.04 2.34 2.33 2r5vA1 GLU 345 HG3 -0.06 -0.05 0.05 -0.04 2.34 2.24 2r5vA1 ARG 346 H -0.01 0.28 -0.28 -0.55 8.46 7.90 2r5vA1 ARG 346 HA -0.03 0.16 0.38 -0.75 4.34 4.10 2r5vA1 ARG 346 HB2 0.01 -0.02 0.06 -0.04 1.90 1.91 2r5vA1 ARG 346 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 2r5vA1 ARG 346 HG2 -0.05 0.04 -0.08 -0.04 1.67 1.54 2r5vA1 ARG 346 HG3 -0.04 0.06 0.01 -0.04 1.67 1.66 2r5vA1 THR 347 H 0.00 0.21 0.00 -0.55 8.28 7.95 2r5vA1 THR 347 HA 0.01 0.15 0.80 -0.75 4.39 4.59 2r5vA1 THR 347 HB 0.01 0.16 0.12 -0.04 4.32 4.58 2r5vA1 THR 347 HG23 0.01 -0.04 -0.06 -0.04 1.22 1.09 2r5vA1 GLY 348 H -0.00 0.22 -0.02 -0.55 8.43 8.08 2r5vA1 GLY 348 HA2 -0.00 0.19 0.22 -0.51 4.01 3.91 2r5vA1 GLY 348 HA3 0.00 0.13 0.43 -0.51 4.01 4.06